NPASS Compound

Structure

CID87125 OpenBabel06191715422D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	316.06
Volume:	300.063
LogP:	2.883
LogD:	2.334
LogS:	-3.712
# Rotatable Bonds:	2
TPSA:	120.36
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.535
Synthetic Accessibility Score:	2.456
Fsp3:	0.062
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	2
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.109
MDCK Permeability:	9.309685992775485e-06
Pgp-inhibitor:	0.032
Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.02
20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005
Plasma Protein Binding (PPB):	96.3007583618164%
Volume Distribution (VD):	0.611
Pgp-substrate:	8.111785888671875%

ADMET: Metabolism

CYP1A2-inhibitor:	0.949
CYP1A2-substrate:	0.673
CYP2C19-inhibitor:	0.084
CYP2C19-substrate:	0.049
CYP2C9-inhibitor:	0.628
CYP2C9-substrate:	0.765
CYP2D6-inhibitor:	0.482
CYP2D6-substrate:	0.307
CYP3A4-inhibitor:	0.284
CYP3A4-substrate:	0.085

ADMET: Excretion

Clearance (CL):	6.991
Half-life (T1/2):	0.912

ADMET: Toxicity

hERG Blockers:	0.067
Human Hepatotoxicity (H-HT):	0.08
Drug-inuced Liver Injury (DILI):	0.979
AMES Toxicity:	0.693
Rat Oral Acute Toxicity:	0.085
Maximum Recommended Daily Dose:	0.471
Skin Sensitization:	0.874
Carcinogencity:	0.058
Eye Corrosion:	0.006
Eye Irritation:	0.928
Respiratory Toxicity:	0.111

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC87125

Natural Product ID:	NPC87125
*Common Name:**	Rhamnetin
IUPAC Name:	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
Synonyms:	NSC-19802
Standard InCHIKey:	JGUZGNYPMHHYRK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
SMILES:	COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL312163
PubChem CID:	5281691
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001615] Flavones [CHEMONTID:0001136] Flavonols

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/hlca.19270100148]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	flower	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	stem wood	n.a.	DOI[10.1021/np100247r]
NPO4571	Melia volkensii	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10217705]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10395501]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10425140]
NPO2166	Ajania fruticulosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10425142]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757720]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[11000020]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11473425]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	seed	n.a.	PMID[11540412]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11975482]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	stem	n.a.	PMID[12575075]
NPO23205	Anthemis altissima	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[12762812]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1402962]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	Petals	n.a.	n.a.	PMID[15043425]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	bark	n.a.	PMID[15283458]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[15568797]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15577255]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[15577257]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1593279]
NPO22748	Neophaeosphaeria quadriseptata	Species	Leptosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16499313]
NPO24232	Boehmeria pannosa	Species	Urticaceae	Eukaryota	roots	n.a.	n.a.	PMID[16872154]
NPO26529	Hypericum oblongifolium	Species	Hypericaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[16880649]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	stem	n.a.	PMID[17401878]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	root	n.a.	PMID[17401878]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17401878]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17548953]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	China	n.a.	PMID[19278239]
NPO5018	Nervilia fordii	Species	Orchidaceae	Eukaryota	whole plant	n.a.	n.a.	PMID[19422205]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	Ywar Taw village, Shan State of Myanmar	2006-Dec	PMID[19572611]
NPO13379	Schizanthus tricolor	Species	Solanaceae	Eukaryota	Aerial parts	n.a.	n.a.	PMID[20166702]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	stem	Taipei Botanical Garden, Taipei, Taiwan, China	2006-MAR	PMID[20828184]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	exocarp	n.a.	PMID[21114277]
NPO13379	Schizanthus tricolor	Species	Solanaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21171571]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[21401114]
NPO7532	Crataegus laevigata	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21648406]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24338885]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	PMID[24675423]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Bako, Ethiopia		PMID[24926420]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Enemore, Ethiopia		PMID[24926420]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Gedo, Ethiopia		PMID[24926420]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Holleta, Ethiopia		PMID[24926420]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	fruits	n.a.	n.a.	PMID[25499882]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[26977531]
NPO40024	Arcytophyllum thymifolium	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27509358]
NPO26395	Siegesbeckia pubescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28009521]
NPO3013	Clathria basilana	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	PMID[29094598]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30188125]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[31301930]
NPO7252	Sonchus oleraceus	Species	Asteraceae	Eukaryota	n.a.	Molise Region, Italy	Autumn 2018	PMID[32803719]
NPO7252	Sonchus oleraceus	Species	Asteraceae	Eukaryota	n.a.	Molise Region, Italy	Spring 2019	PMID[32803719]
NPO7252	Sonchus oleraceus	Species	Asteraceae	Eukaryota	n.a.	Molise Region, Italy		PMID[32803719]
NPO7252	Sonchus oleraceus	Species	Asteraceae	Eukaryota	n.a	The rural area of Viçosa, State of Minas Gerais (MG), Brazil	Adult stage	PMID[35282307]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6387056]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[7494150]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[7673926]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[7673935]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[7673936]
NPO6783	Avrainvillea rawsonii	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7964790]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8904847]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	leaves	n.a.	n.a.	PMID[8946744]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	seeds	n.a.	n.a.	PMID[8991944]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9051910]
NPO4571	Melia volkensii	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9461654]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[9584396]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9584397]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9599260]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	Silk Stigma Style	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13914	Fraxinus ornus	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1934	Strychnos triplinervia	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7626	Damnacanthus major	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1032	Piper attenuatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29658	Spinulum annotinum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1032	Piper attenuatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2554	Biancaea sappan	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23205	Anthemis altissima	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13914	Fraxinus ornus	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1934	Strychnos triplinervia	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7626	Damnacanthus major	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO577	Lactifluus subvellereus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23213	Bistorta officinalis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO30949	Eugenia caryopyhllata	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13914	Fraxinus ornus	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28940	Sigesbeckia glabrescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23213	Bistorta officinalis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26378	Bistorta manshuriensis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2554	Biancaea sappan	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26395	Siegesbeckia pubescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25943	Cirsium carolinianum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9456	Rubus sanctus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4700	Pertusaria truncata	Species	Pertusariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4308	Pericome caudata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7383	Puccinia lagenophorae	Species	Pucciniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29658	Spinulum annotinum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO173	Aconitum sajanense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO577	Lactifluus subvellereus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13178	Ornithoglossum viride	Species	Colchicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6783	Avrainvillea rawsonii	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12521	Sphaeranthus confertifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1032	Piper attenuatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15735	Galeocerdo arcticus	Species	Carcharhinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2901	Ilex taubertiana	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4300	Pelargonium roseum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6041	Lithocolletis coryli	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO5018	Nervilia fordii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4504	Cassia jahnii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26234	Annona muricata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1702	Colchicum laetum	Species	Colchicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5280	Rubia tetragona	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO376	Suillus tridentinus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13876	Cedrela salvadorensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3013	Clathria basilana	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12409	Artemisia jacutica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7626	Damnacanthus major	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26315	Trikentrion flabelliforme	Species	Raspailiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1456	Bersama abyssinica	Species	Melianthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3170	Piper lanceifolium	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13914	Fraxinus ornus	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14369	Pocillopora eydouxi	Species	Pocilloporidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25812	Dipentodon sinicus	Species	Dipentodontaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO579	Macrozamia macdonnellii	Species	Zamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1934	Strychnos triplinervia	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8566	Astragalus curvicarpus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9718	Cyphelium chrysocephalum	Species	Caliciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13669	Hertia cheirifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14470	Polypodium decumanum	Species	Polypodiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1715	Eucalyptus radiata	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14169	Acrocarpia paniculata	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2554	Biancaea sappan	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO247	Urceolaria bryophila	Species	Trichodinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26378	Bistorta manshuriensis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6072	Andinobates bombetes	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7532	Crataegus laevigata	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2395	Siphonaria australis	Species	Siphonariidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9569	Licaria chrysophylla	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4571	Melia volkensii	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13379	Schizanthus tricolor	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7252	Sonchus oleraceus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26529	Hypericum oblongifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24232	Boehmeria pannosa	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5834	Pellicularia sasakii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO22748	Neophaeosphaeria quadriseptata	Species	Leptosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2166	Ajania fruticulosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23205	Anthemis altissima	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
EC50	1
GI50	50
IC50	11
MIC	1
Others	59
Potency	22

Activity Type	# Activity
Cell Line	68
CELL-LINE	6
Individual Protein	37
NON-MOLECULAR	1
Organism	12
Others	10
Protein Family	9
Protein-Protein Interaction	4
SINGLE PROTEIN	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	61600.0	nM	PMID[469266]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	28700.0	nM	PMID[469266]
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	8900.0	nM	PMID[469267]
NPT1580	Individual Protein	Salivary alpha-amylase	Homo sapiens	Inhibition	=	8.1	%	PMID[469272]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	7800.0	nM	PMID[469276]
NPT189	Cell Line	Vero	Chlorocebus aethiops	MNCC	=	0.08	mM	PMID[469277]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PMID[469280]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	1995.3	nM	PMID[469279]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	19952.6	nM	PMID[469280]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	22387.2	nM	PMID[469280]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	31622.8	nM	PMID[469280]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	19952.6	nM	PMID[469280]
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	50118.7	nM	PMID[469280]
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	79432.8	nM	PMID[469279]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5011.9	nM	PMID[469280]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	22387.2	nM	PMID[469279]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	2238.7	nM	PMID[469279]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	39810.7	nM	PMID[469280]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[469280]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	2.4	%	PMID[469281]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	1.9	%	PMID[469281]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	19.0	%	PMID[469281]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-21.4	%	PMID[469281]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	15.5	%	PMID[469281]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	946.6	nM	PMID[469279]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	3981.1	nM	PMID[469280]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	2700.0	nM	PMID[469283]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	19769.7	nM	PMID[469284]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	5470.16	nM	PMID[469284]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	10495.42	nM	PMID[469284]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	6053.41	nM	PMID[469284]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	4130.48	nM	PMID[469284]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	2779.71	nM	PMID[469284]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	10495.42	nM	PMID[469284]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	9527.96	nM	PMID[469284]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	17741.89	nM	PMID[469284]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	3681.29	nM	PMID[469284]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	3899.42	nM	PMID[469284]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	6950.24	nM	PMID[469284]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	8550.67	nM	PMID[469284]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	14621.77	nM	PMID[469284]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	10665.96	nM	PMID[469284]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	4864.07	nM	PMID[469284]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	12189.9	nM	PMID[469284]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	19724.23	nM	PMID[469284]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	10715.19	nM	PMID[469284]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	21379.62	nM	PMID[469284]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	13304.54	nM	PMID[469284]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	3147.75	nM	PMID[469284]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	10814.34	nM	PMID[469284]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	5152.29	nM	PMID[469284]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	8851.16	nM	PMID[469284]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	6729.77	nM	PMID[469284]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	402.72	nM	PMID[469284]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	11694.99	nM	PMID[469284]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	14028.14	nM	PMID[469284]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	14962.36	nM	PMID[469284]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	14588.14	nM	PMID[469284]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	8035.26	nM	PMID[469284]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	10232.93	nM	PMID[469284]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	7261.06	nM	PMID[469284]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	19724.23	nM	PMID[469284]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	17823.79	nM	PMID[469284]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	19952.62	nM	PMID[469284]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	4246.2	nM	PMID[469284]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	19588.45	nM	PMID[469284]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	7906.79	nM	PMID[469284]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	1093.96	nM	PMID[469284]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	21232.44	nM	PMID[469284]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	12971.79	nM	PMID[469284]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	40271.7	nM	PMID[469284]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	13001.7	nM	PMID[469284]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	3605.79	nM	PMID[469284]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	15885.47	nM	PMID[469284]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	6760.83	nM	PMID[469284]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	13520.73	nM	PMID[469284]
NPT1628	Individual Protein	Thrombin	Oryctolagus cuniculus	TT	=	23.0	s	PMID[469286]
NPT1628	Individual Protein	Thrombin	Oryctolagus cuniculus	PT	=	6.8	s	PMID[469286]
NPT1628	Individual Protein	Thrombin	Oryctolagus cuniculus	APTT	=	72.6	s	PMID[469286]
NPT1628	Individual Protein	Thrombin	Oryctolagus cuniculus	Activity	=	5.4	g/L	PMID[469286]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	23.74	%	PMID[469287]
NPT1380	Individual Protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	50.8	%	PMID[469288]
NPT1426	Individual Protein	c-Jun N-terminal kinase 1	Homo sapiens	K	=	9.7	10'8/M	PMID[469291]
NPT4013	Individual Protein	Mitogen-activated protein kinase 8	Mus musculus	Inhibition	=	92.0	%	PMID[469291]
NPT4014	Individual Protein	Mitogen-activated protein kinase 3	Mus musculus	Inhibition	=	38.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	91.5	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	73.2	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	76.0	%	PMID[469291]
NPT4014	Individual Protein	Mitogen-activated protein kinase 3	Mus musculus	Inhibition	=	27.0	%	PMID[469291]
NPT4013	Individual Protein	Mitogen-activated protein kinase 8	Mus musculus	Inhibition	=	64.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	96.2	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	77.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	42.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	63.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	54.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	74.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	62.0	%	PMID[469291]
NPT113	Cell Line	RAW264.7	Mus musculus	Survival	>	55.0	%	PMID[469291]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	3981.1	nM	PMID[469280]
NPT3809	Individual Protein	Pancreatic alpha-amylase	Sus scrofa	IC50	=	73900.0	nM	PMID[469293]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	100000.0	nM	PMID[469268]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	78.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	0.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	52.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	11.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	45.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	7.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	41.0	%	PMID[469269]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	34.0	%	PMID[469269]
NPT2	Others	Unspecified		Activity	=	0.0	n.a.	PMID[469271]
NPT2	Others	Unspecified		IC50	=	9700.0	nM	PMID[469273]
NPT2	Others	Unspecified		IC50	=	8900.0	nM	PMID[469273]
NPT451	Organism	Helicobacter pylori	Helicobacter pylori	MIC	=	50.0	ug.mL-1	PMID[469274]
NPT2	Others	Unspecified		IC50	=	22000.0	nM	PMID[469275]
NPT27	Others	Unspecified		Activity	>	20.0	%	PMID[469275]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	1.27	MU	PMID[469278]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	19952.6	nM	PMID[469279]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	31622.8	nM	PMID[469280]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PMID[469280]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PMID[469280]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	28183.8	nM	PMID[469279]
NPT35	Others	n.a.		Activity	=	4.0	%	PMID[469282]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	3.5	%	PMID[469287]
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	FR50	=	71.0	n.a.	PMID[469289]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	99.02	%	PMID[469290]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	90.81	%	PMID[469290]
NPT207	Protein Family	MAP kinase p38	Homo sapiens	K	=	2.31	10'7/M	PMID[469291]
NPT21770	PROTEIN FAMILY	MAP kinase p38	Mus musculus	Inhibition	=	58.0	%	PMID[469291]
NPT21770	PROTEIN FAMILY	MAP kinase p38	Mus musculus	Inhibition	=	51.0	%	PMID[469291]
NPT27	Others	Unspecified		Activity	=	92.7	%	PMID[469292]
NPT22995	CELL-LINE	B16-F0	Mus musculus	Activity	=	114.3	%	PMID[469292]
NPT22995	CELL-LINE	B16-F0	Mus musculus	Activity	=	105.2	%	PMID[469292]
NPT22995	CELL-LINE	B16-F0	Mus musculus	Activity	=	105.5	%	PMID[469292]
NPT22995	CELL-LINE	B16-F0	Mus musculus	Activity	=	87.6	%	PMID[469292]
NPT27	Others	Unspecified		Activity	=	91.6	%	PMID[469292]
NPT27	Others	Unspecified		Activity	=	99.4	%	PMID[469292]
NPT22995	CELL-LINE	B16-F0	Mus musculus	Activity	=	102.4	%	PMID[469292]
NPT22995	CELL-LINE	B16-F0	Mus musculus	Activity	=	75.8	%	PMID[469292]
NPT24861	SINGLE PROTEIN	ELAV-like protein 3	Homo sapiens	IC50	=	1200.0	nM	PMID[469294]
NPT22466	SINGLE PROTEIN	Inositol hexakisphosphate kinase 2	Homo sapiens	IC50	=	1800.0	nM	PMID[469295]
NPT22467	SINGLE PROTEIN	Inositol polyphosphate multikinase	Homo sapiens	IC50	=	14000.0	nM	PMID[469295]
NPT2	Others	Unspecified		Ratio IC50	>	7.8	n.a.	PMID[469295]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC87125 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	515
0.1-0.2	2105
0.2-0.3	5258
0.3-0.4	11459
0.4-0.5	5508
0.5-0.6	3986
0.6-0.7	5117
0.7-0.8	4702
0.8-0.85	2012
0.85-0.9	1229
0.9-0.95	512
0.95-1	294

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC270465
0.993	High Similarity	NPC188871
0.993	High Similarity	NPC149127
0.993	High Similarity	NPC286342
0.9861	High Similarity	NPC200740
0.9861	High Similarity	NPC260895
0.9861	High Similarity	NPC54394
0.9861	High Similarity	NPC125062
0.9861	High Similarity	NPC252933
0.9859	High Similarity	NPC108406
0.9793	High Similarity	NPC82325
0.9793	High Similarity	NPC279989
0.9793	High Similarity	NPC55205
0.9789	High Similarity	NPC179271
0.9789	High Similarity	NPC20791
0.9726	High Similarity	NPC236223
0.9726	High Similarity	NPC179126
0.9726	High Similarity	NPC78326
0.9726	High Similarity	NPC270620
0.9724	High Similarity	NPC133953
0.9724	High Similarity	NPC50403
0.9724	High Similarity	NPC28274
0.9722	High Similarity	NPC223579
0.9722	High Similarity	NPC183950
0.9722	High Similarity	NPC159103
0.9722	High Similarity	NPC287101
0.9722	High Similarity	NPC52005
0.9722	High Similarity	NPC137062
0.972	High Similarity	NPC74881
0.972	High Similarity	NPC51443
0.966	High Similarity	NPC133392
0.966	High Similarity	NPC56786
0.966	High Similarity	NPC80534
0.966	High Similarity	NPC44079
0.966	High Similarity	NPC201451
0.966	High Similarity	NPC214138
0.966	High Similarity	NPC26227
0.9658	High Similarity	NPC63187
0.9658	High Similarity	NPC37684
0.9658	High Similarity	NPC157784
0.9658	High Similarity	NPC123886
0.9655	High Similarity	NPC50728
0.9655	High Similarity	NPC184136
0.9655	High Similarity	NPC166753
0.9653	High Similarity	NPC120464
0.9653	High Similarity	NPC119059
0.965	High Similarity	NPC169749
0.9648	High Similarity	NPC279121
0.9595	High Similarity	NPC43243
0.9595	High Similarity	NPC98661
0.9595	High Similarity	NPC265511
0.9595	High Similarity	NPC245546
0.9595	High Similarity	NPC49824
0.9595	High Similarity	NPC266960
0.9595	High Similarity	NPC247017
0.9592	High Similarity	NPC58382
0.9592	High Similarity	NPC162351
0.9589	High Similarity	NPC304295
0.9589	High Similarity	NPC205046
0.9589	High Similarity	NPC59162
0.9589	High Similarity	NPC236769
0.9586	High Similarity	NPC48479
0.9586	High Similarity	NPC195351
0.9586	High Similarity	NPC177298
0.9583	High Similarity	NPC12200
0.958	High Similarity	NPC70136
0.9577	High Similarity	NPC175013
0.953	High Similarity	NPC110070
0.953	High Similarity	NPC174908
0.953	High Similarity	NPC163524
0.953	High Similarity	NPC305663
0.953	High Similarity	NPC224137
0.953	High Similarity	NPC101830
0.953	High Similarity	NPC93376
0.953	High Similarity	NPC176665
0.953	High Similarity	NPC75215
0.953	High Similarity	NPC287979
0.953	High Similarity	NPC203891
0.953	High Similarity	NPC189179
0.953	High Similarity	NPC227192
0.9524	High Similarity	NPC71334
0.9524	High Similarity	NPC301123
0.9524	High Similarity	NPC120163
0.9524	High Similarity	NPC39732
0.9524	High Similarity	NPC188203
0.9524	High Similarity	NPC275836
0.9524	High Similarity	NPC275722
0.9524	High Similarity	NPC241498
0.9524	High Similarity	NPC60972
0.9524	High Similarity	NPC100887
0.9524	High Similarity	NPC222830
0.9524	High Similarity	NPC131624
0.9524	High Similarity	NPC239128
0.9524	High Similarity	NPC198826
0.9524	High Similarity	NPC293183
0.9524	High Similarity	NPC187498
0.9524	High Similarity	NPC83508
0.9524	High Similarity	NPC212678
0.9524	High Similarity	NPC57030
0.9524	High Similarity	NPC301323
0.9524	High Similarity	NPC256283
0.9524	High Similarity	NPC162313
0.9524	High Similarity	NPC25270
0.9524	High Similarity	NPC156222
0.9521	High Similarity	NPC88804
0.9521	High Similarity	NPC3825
0.9521	High Similarity	NPC77858
0.9521	High Similarity	NPC219330
0.9517	High Similarity	NPC261548
0.9517	High Similarity	NPC195202
0.9467	High Similarity	NPC7846
0.9467	High Similarity	NPC300943
0.9467	High Similarity	NPC18772
0.9467	High Similarity	NPC288669
0.9467	High Similarity	NPC4481
0.9467	High Similarity	NPC176300
0.9467	High Similarity	NPC253634
0.9467	High Similarity	NPC191459
0.9467	High Similarity	NPC25495
0.9467	High Similarity	NPC9609
0.9467	High Similarity	NPC261004
0.9467	High Similarity	NPC19687
0.9467	High Similarity	NPC143828
0.9467	High Similarity	NPC152166
0.9467	High Similarity	NPC204854
0.9467	High Similarity	NPC115798
0.9467	High Similarity	NPC18607
0.9467	High Similarity	NPC22472
0.9467	High Similarity	NPC105242
0.9467	High Similarity	NPC130894
0.9463	High Similarity	NPC200388
0.9463	High Similarity	NPC13858
0.9463	High Similarity	NPC292107
0.9463	High Similarity	NPC471500
0.9463	High Similarity	NPC474520
0.9463	High Similarity	NPC326037
0.9463	High Similarity	NPC55619
0.9463	High Similarity	NPC153512
0.9463	High Similarity	NPC3980
0.9463	High Similarity	NPC100916
0.9463	High Similarity	NPC320825
0.9459	High Similarity	NPC145379
0.9459	High Similarity	NPC22519
0.9459	High Similarity	NPC69394
0.9459	High Similarity	NPC255350
0.9459	High Similarity	NPC183878
0.9459	High Similarity	NPC86485
0.9459	High Similarity	NPC231018
0.9459	High Similarity	NPC47781
0.9459	High Similarity	NPC176775
0.9459	High Similarity	NPC274327
0.9459	High Similarity	NPC141212
0.9459	High Similarity	NPC160951
0.9456	High Similarity	NPC225731
0.9456	High Similarity	NPC76376
0.9448	High Similarity	NPC33265
0.9448	High Similarity	NPC130230
0.9448	High Similarity	NPC62536
0.9448	High Similarity	NPC275772
0.9448	High Similarity	NPC239312
0.9448	High Similarity	NPC95864
0.94	High Similarity	NPC78302
0.94	High Similarity	NPC472438
0.94	High Similarity	NPC7973
0.94	High Similarity	NPC52530
0.94	High Similarity	NPC29841
0.94	High Similarity	NPC471515
0.94	High Similarity	NPC273843
0.94	High Similarity	NPC235215
0.94	High Similarity	NPC237418
0.94	High Similarity	NPC67876
0.94	High Similarity	NPC471479
0.9396	High Similarity	NPC213622
0.9396	High Similarity	NPC32557
0.9396	High Similarity	NPC256612
0.9396	High Similarity	NPC167815
0.9396	High Similarity	NPC20830
0.9396	High Similarity	NPC227325
0.9396	High Similarity	NPC183597
0.9396	High Similarity	NPC163780
0.9396	High Similarity	NPC2476
0.9396	High Similarity	NPC196439
0.9396	High Similarity	NPC128863
0.9396	High Similarity	NPC4455
0.9396	High Similarity	NPC50715
0.9396	High Similarity	NPC138360
0.9396	High Similarity	NPC280339
0.9396	High Similarity	NPC201136
0.9396	High Similarity	NPC146165
0.9396	High Similarity	NPC92659
0.9396	High Similarity	NPC189960
0.9392	High Similarity	NPC471982
0.9392	High Similarity	NPC27208
0.9392	High Similarity	NPC219582
0.9392	High Similarity	NPC61506
0.9392	High Similarity	NPC304954
0.9392	High Similarity	NPC240476
0.9392	High Similarity	NPC36835
0.9392	High Similarity	NPC9743
0.9392	High Similarity	NPC142540

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC87125 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	474
0.1-0.2	1009
0.2-0.3	1890
0.3-0.4	2655
0.4-0.5	1672
0.5-0.6	954
0.6-0.7	339
0.7-0.8	99
0.8-0.85	37
0.85-0.9	9
0.9-0.95	7
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9789	High Similarity	NPD1512	Approved
0.9648	High Similarity	NPD1511	Approved
0.9459	High Similarity	NPD2801	Approved
0.9392	High Similarity	NPD1934	Approved
0.9329	High Similarity	NPD2393	Clinical (unspecified phase)
0.9205	High Similarity	NPD3882	Suspended
0.9178	High Similarity	NPD4378	Clinical (unspecified phase)
0.9139	High Similarity	NPD3817	Phase 2
0.9038	High Similarity	NPD6167	Clinical (unspecified phase)
0.9038	High Similarity	NPD6168	Clinical (unspecified phase)
0.9038	High Similarity	NPD6166	Phase 2
0.8875	High Similarity	NPD6797	Phase 2
0.882	High Similarity	NPD7251	Discontinued
0.875	High Similarity	NPD7054	Approved
0.8699	High Similarity	NPD1552	Clinical (unspecified phase)
0.8699	High Similarity	NPD1550	Clinical (unspecified phase)
0.8696	High Similarity	NPD7472	Approved
0.869	High Similarity	NPD1510	Phase 2
0.8688	High Similarity	NPD3818	Discontinued
0.865	High Similarity	NPD4338	Clinical (unspecified phase)
0.865	High Similarity	NPD7808	Phase 3
0.8639	High Similarity	NPD1549	Phase 2
0.86	High Similarity	NPD6799	Approved
0.858	High Similarity	NPD7074	Phase 3
0.8542	High Similarity	NPD1240	Approved
0.8535	High Similarity	NPD7075	Discontinued
0.8506	High Similarity	NPD4380	Phase 2
0.8503	High Similarity	NPD2796	Approved
0.8471	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD1607	Approved
0.8421	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8418	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD943	Approved
0.8397	Intermediate Similarity	NPD6801	Discontinued
0.8389	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8291	Intermediate Similarity	NPD5402	Approved
0.8269	Intermediate Similarity	NPD6599	Discontinued
0.8228	Intermediate Similarity	NPD7819	Suspended
0.821	Intermediate Similarity	NPD6232	Discontinued
0.8199	Intermediate Similarity	NPD5494	Approved
0.8194	Intermediate Similarity	NPD5403	Approved
0.8193	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD5401	Approved
0.8176	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD7473	Discontinued
0.8158	Intermediate Similarity	NPD3750	Approved
0.8148	Intermediate Similarity	NPD1247	Approved
0.8138	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD919	Approved
0.8113	Intermediate Similarity	NPD1465	Phase 2
0.8108	Intermediate Similarity	NPD230	Phase 1
0.8101	Intermediate Similarity	NPD7411	Suspended
0.8069	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD3926	Phase 2
0.8041	Intermediate Similarity	NPD1613	Approved
0.8041	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6959	Discontinued
0.8013	Intermediate Similarity	NPD1551	Phase 2
0.7974	Intermediate Similarity	NPD2800	Approved
0.7905	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD2935	Discontinued
0.7867	Intermediate Similarity	NPD447	Suspended
0.7857	Intermediate Similarity	NPD5844	Phase 1
0.7853	Intermediate Similarity	NPD3749	Approved
0.7829	Intermediate Similarity	NPD3748	Approved
0.7824	Intermediate Similarity	NPD6559	Discontinued
0.7806	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7768	Phase 2
0.7784	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD1243	Approved
0.7736	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD920	Approved
0.7727	Intermediate Similarity	NPD2344	Approved
0.7722	Intermediate Similarity	NPD2534	Approved
0.7722	Intermediate Similarity	NPD2532	Approved
0.7722	Intermediate Similarity	NPD2533	Approved
0.7718	Intermediate Similarity	NPD3027	Phase 3
0.7692	Intermediate Similarity	NPD3751	Discontinued
0.7687	Intermediate Similarity	NPD1203	Approved
0.7667	Intermediate Similarity	NPD2313	Discontinued
0.7662	Intermediate Similarity	NPD6100	Approved
0.7662	Intermediate Similarity	NPD6099	Approved
0.7643	Intermediate Similarity	NPD6190	Approved
0.764	Intermediate Similarity	NPD3226	Approved
0.7632	Intermediate Similarity	NPD1933	Approved
0.7622	Intermediate Similarity	NPD1548	Phase 1
0.7619	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD9494	Approved
0.7582	Intermediate Similarity	NPD6651	Approved
0.758	Intermediate Similarity	NPD4628	Phase 3
0.7572	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD3787	Discontinued
0.7551	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD422	Phase 1
0.7532	Intermediate Similarity	NPD2309	Approved
0.7516	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD2346	Discontinued
0.7484	Intermediate Similarity	NPD2799	Discontinued
0.7483	Intermediate Similarity	NPD9717	Approved
0.7483	Intermediate Similarity	NPD9269	Phase 2
0.7469	Intermediate Similarity	NPD1653	Approved
0.7457	Intermediate Similarity	NPD5953	Discontinued
0.7442	Intermediate Similarity	NPD7286	Phase 2
0.7438	Intermediate Similarity	NPD7390	Discontinued
0.7434	Intermediate Similarity	NPD3268	Approved
0.7417	Intermediate Similarity	NPD6832	Phase 2
0.7417	Intermediate Similarity	NPD4908	Phase 1
0.7415	Intermediate Similarity	NPD1610	Phase 2
0.7415	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD2798	Approved
0.7383	Intermediate Similarity	NPD3225	Approved
0.7381	Intermediate Similarity	NPD6234	Discontinued
0.7372	Intermediate Similarity	NPD4308	Phase 3
0.7372	Intermediate Similarity	NPD7033	Discontinued
0.7365	Intermediate Similarity	NPD1608	Approved
0.7363	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2797	Approved
0.732	Intermediate Similarity	NPD6798	Discontinued
0.732	Intermediate Similarity	NPD411	Approved
0.732	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD2654	Approved
0.7273	Intermediate Similarity	NPD6233	Phase 2
0.7267	Intermediate Similarity	NPD2403	Approved
0.7253	Intermediate Similarity	NPD4360	Phase 2
0.7253	Intermediate Similarity	NPD4363	Phase 3
0.7219	Intermediate Similarity	NPD3267	Approved
0.7219	Intermediate Similarity	NPD3266	Approved
0.7216	Intermediate Similarity	NPD7685	Pre-registration
0.7211	Intermediate Similarity	NPD9268	Approved
0.7207	Intermediate Similarity	NPD8434	Phase 2
0.7205	Intermediate Similarity	NPD2354	Approved
0.7202	Intermediate Similarity	NPD4288	Approved
0.7186	Intermediate Similarity	NPD6844	Discontinued
0.7186	Intermediate Similarity	NPD37	Approved
0.7181	Intermediate Similarity	NPD1201	Approved
0.7179	Intermediate Similarity	NPD6355	Discontinued
0.7178	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1471	Phase 3
0.7168	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD17	Approved
0.716	Intermediate Similarity	NPD4966	Approved
0.716	Intermediate Similarity	NPD4965	Approved
0.716	Intermediate Similarity	NPD4967	Phase 2
0.7151	Intermediate Similarity	NPD5710	Approved
0.7151	Intermediate Similarity	NPD5711	Approved
0.7143	Intermediate Similarity	NPD4625	Phase 3
0.7143	Intermediate Similarity	NPD9545	Approved
0.7124	Intermediate Similarity	NPD3018	Phase 2
0.7123	Intermediate Similarity	NPD9493	Approved
0.712	Intermediate Similarity	NPD4361	Phase 2
0.712	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD4060	Phase 1
0.7115	Intermediate Similarity	NPD4307	Phase 2
0.711	Intermediate Similarity	NPD5242	Approved
0.7105	Intermediate Similarity	NPD1470	Approved
0.7097	Intermediate Similarity	NPD1296	Phase 2
0.7086	Intermediate Similarity	NPD4749	Approved
0.7086	Intermediate Similarity	NPD7228	Approved
0.7081	Intermediate Similarity	NPD1652	Phase 2
0.7075	Intermediate Similarity	NPD5536	Phase 2
0.7059	Intermediate Similarity	NPD6778	Approved
0.7059	Intermediate Similarity	NPD6779	Approved
0.7059	Intermediate Similarity	NPD6781	Approved
0.7059	Intermediate Similarity	NPD6780	Approved
0.7059	Intermediate Similarity	NPD6782	Approved
0.7059	Intermediate Similarity	NPD6776	Approved
0.7059	Intermediate Similarity	NPD1019	Discontinued
0.7059	Intermediate Similarity	NPD6777	Approved
0.7052	Intermediate Similarity	NPD7229	Phase 3
0.7039	Intermediate Similarity	NPD8312	Approved
0.7039	Intermediate Similarity	NPD8313	Approved
0.7034	Intermediate Similarity	NPD1241	Discontinued
0.7032	Intermediate Similarity	NPD7095	Approved
0.7024	Intermediate Similarity	NPD6386	Approved
0.7024	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD6385	Approved
0.702	Intermediate Similarity	NPD1481	Phase 2
0.702	Intermediate Similarity	NPD3972	Approved
0.7018	Intermediate Similarity	NPD6971	Discontinued
0.7017	Intermediate Similarity	NPD8150	Discontinued
0.7016	Intermediate Similarity	NPD7584	Approved
0.7014	Intermediate Similarity	NPD228	Approved
0.7013	Intermediate Similarity	NPD2861	Phase 2
0.7012	Intermediate Similarity	NPD4357	Discontinued
0.7	Intermediate Similarity	NPD2296	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data