NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	212.08
Volume:	232.713
LogP:	3.509
LogD:	4.142
LogS:	-3.846
# Rotatable Bonds:	4
TPSA:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.731
Synthetic Accessibility Score:	1.206
Fsp3:	0.071
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.484
MDCK Permeability:	3.25021319440566e-05
Pgp-inhibitor:	0.014
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.584
30% Bioavailability (F30%):	0.091

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.25
Plasma Protein Binding (PPB):	97.91939544677734%
Volume Distribution (VD):	0.931
Pgp-substrate:	2.9354405403137207%

ADMET: Metabolism

CYP1A2-inhibitor:	0.983
CYP1A2-substrate:	0.235
CYP2C19-inhibitor:	0.958
CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.713
CYP2C9-substrate:	0.098
CYP2D6-inhibitor:	0.077
CYP2D6-substrate:	0.103
CYP3A4-inhibitor:	0.031
CYP3A4-substrate:	0.248

ADMET: Excretion

Clearance (CL):	12.285
Half-life (T1/2):	0.803

ADMET: Toxicity

hERG Blockers:	0.154
Human Hepatotoxicity (H-HT):	0.021
Drug-inuced Liver Injury (DILI):	0.872
AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.01
Maximum Recommended Daily Dose:	0.009
Skin Sensitization:	0.505
Carcinogencity:	0.42
Eye Corrosion:	0.043
Eye Irritation:	0.988
Respiratory Toxicity:	0.038

Download Data

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

Natural Product: NPC118343

Natural Product ID:	NPC118343
*Common Name:**	Benzyl Benzoate
IUPAC Name:	benzyl benzoate
Synonyms:	Ascabiol; Benzyl benzoate; Mange Treatment; Scabanca; Vanzoate
Standard InCHIKey:	SESFRYSPDFLNCH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
SMILES:	O=C(c1ccccc1)OCc1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1239
PubChem CID:	2345
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000176] Benzoic acids and derivatives [CHEMONTID:0001350] Benzoic acid esters

*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
NPO20502	Swertia cincta	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/cbdv.200490123]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1002/elan.200403102]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodchem.2009.03.042]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodchem.2012.02.124]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodcont.2014.02.001]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1078/0176-1617-00195]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.3136/fstr.15.499]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.5897/AJB10.140]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.5897/AJB2010.000-3252]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757735]
NPO22583	Daedaleopsis confragosa	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11014261]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[11077184]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11141124]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11735581]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1402962]
NPO17729	Tephrosia toxicaria	Species	Geometridae	Eukaryota	n.a.	stem	n.a.	PMID[14510590]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	root	n.a.	PMID[14709883]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14735439]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15387653]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	callus	n.a.	PMID[15715262]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15844965]
NPO7058	Australostichopus mollis	Species	Stichopodidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15974605]
NPO12830	Styrax tonkinensis	Species	Styracaceae	Eukaryota	resin	n.a.	n.a.	PMID[16724846]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[17328234]
NPO9130	Phyllospongia papyracea	Species	Thorectidae	Eukaryota	n.a.	Papua New Guinea, at depths of 60 ft (914948? S, 15046808? E)	n.a.	PMID[17455979]
NPO9130	Phyllospongia papyracea	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17455979]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17602526]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17711348]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18220354]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[18321056]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19919067]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[20467822]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	The fungus is isolated from the leaves of L. rhodostegia, collected in June 2007 at Nanning, Guangxi Province, China	2007-JUN	PMID[20550196]
NPO30526	0topterygium incisum	n.a.	n.a.	n.a.	n.a.	rhizome	n.a.	PMID[20707067]
NPO30526	0topterygium incisum	n.a.	n.a.	n.a.	n.a.	root	n.a.	PMID[20707067]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower	n.a.	PMID[21804227]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	bark	n.a.	PMID[21875098]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower bud	n.a.	PMID[21942812]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	flower buds	Henan province, China	2005-MAY	PMID[21942812]
NPO7058	Australostichopus mollis	Species	Stichopodidae	Eukaryota	n.a.	n.a.	n.a.	PMID[22271309]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22325941]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[22703163]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265495]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[24063567]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[24279769]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[24328283]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24328302]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24354205]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24354205]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Roots	n.a.	n.a.	PMID[24461297]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24471493]
NPO30737	Polyalthia	Genus	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24520907]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	Flowers	Tongxiang, China	n.a.	PMID[24621197]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[24704554]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24868863]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25089845]
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25333853]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[26977531]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	PMID[27439360]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	PMID[28116906]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	PMID[28248102]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28445039]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Twigs	n.a.	n.a.	PMID[28682072]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29303577]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Twigs	n.a.	n.a.	PMID[29883114]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30024167]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[31301930]
NPO40206	Monanthotaxis trichocarpa	Species	Annonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[31986029]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32935986]
NPO3689	Cinnamomum verum	Species	Lauraceae	Eukaryota	Bark	n.a.	n.a.	PMID[33151073]
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]
NPO18491	Hyacinthus orientalis	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9599261]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO3689	Cinnamomum verum	Species	Lauraceae	Eukaryota	Bark	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	n.a.	n.a.		Database[FooDB]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	Plant	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]
NPO3689	Cinnamomum verum	Species	Lauraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO27293	Sus scrofa	Species	Suidae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO20502	Swertia cincta	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7626	Damnacanthus major	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4156	Apocynum androsaemifolium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO310	Flos mume	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13822	Aconitum fischeri	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1032	Piper attenuatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25645	Flos lonicerae	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24045	Lespedeza homoloba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6528	Myroxylon pereirae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17729	Tephrosia toxicaria	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1934	Strychnos triplinervia	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30300	Gallus domesticus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18491	Hyacinthus orientalis	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30526	0topterygium incisum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9602	Rosa multiflora	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3689	Cinnamomum verum	Species	Lauraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO17729	Tephrosia toxicaria	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12830	Styrax tonkinensis	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1934	Strychnos triplinervia	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18491	Hyacinthus orientalis	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25645	Flos lonicerae	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6528	Myroxylon pereirae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13822	Aconitum fischeri	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27293	Sus scrofa	Species	Suidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9602	Rosa multiflora	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20502	Swertia cincta	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8418	Anemone flaccida	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]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3689	Cinnamomum verum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO577	Lactifluus subvellereus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4156	Apocynum androsaemifolium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24045	Lespedeza homoloba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7626	Damnacanthus major	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24284	Hypoestes serpens	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO310	Flos mume	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6528	Myroxylon pereirae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9602	Rosa multiflora	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12830	Styrax tonkinensis	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30526	0topterygium incisum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13822	Aconitum fischeri	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4156	Apocynum androsaemifolium	Species	Apocynaceae	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]
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9602	Rosa multiflora	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11291	Styrax benzoin	Species	Styracaceae	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]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9546	Cinamomum cassia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2380	Solidago decurrens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12830	Styrax tonkinensis	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12830	Styrax tonkinensis	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17182	Pulmonaria mollis	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22583	Daedaleopsis confragosa	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15735	Galeocerdo arcticus	Species	Carcharhinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4504	Cassia jahnii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13822	Aconitum fischeri	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO577	Lactifluus subvellereus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17729	Tephrosia toxicaria	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23548	Leonurus heterophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9456	Rubus sanctus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17647	Schkuhria multiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20502	Swertia cincta	Species	Gentianaceae	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]
NPO11751	Tetracera alnifolia	Species	Dilleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24173	Plutella xylostella	Species	Plutellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3689	Cinnamomum verum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4156	Apocynum androsaemifolium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7058	Australostichopus mollis	Species	Stichopodidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18491	Hyacinthus orientalis	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12409	Artemisia jacutica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9602	Rosa multiflora	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24045	Lespedeza homoloba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19209	Trichodesma zeylanicum	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6528	Myroxylon pereirae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1456	Bersama abyssinica	Species	Melianthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18982	Espeletia grandiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2380	Solidago decurrens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19066	Pisolithus arhizus	Species	Pisolithaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22878	Libocedrus bidwillii	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1032	Piper attenuatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20363	Senecio morrisonensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17816	Parmelia latissima	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7626	Damnacanthus major	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25162	Astragalus eupeplus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1934	Strychnos triplinervia	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23099	Astragalus microcephalus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6288	Talaromyces islandicus	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6783	Avrainvillea rawsonii	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18743	Lagascea mollis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24284	Hypoestes serpens	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19349	Phlegmariurus yunnanensis	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20617	Tilletia laevis	Species	Tilletiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2395	Siphonaria australis	Species	Siphonariidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23957	Helleborus caucasicus	Species	Ranunculaceae	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]
NPO27293	Sus scrofa	Species	Suidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6072	Andinobates bombetes	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24216	Lolium perenne	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9130	Phyllospongia papyracea	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19790	Cyclamen africanum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23916	Anthocleista grandiflora	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16234	Orgyia australis postica	Species	Lymantriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24329	Primula farinosa	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO173	Aconitum sajanense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23323	Dianthus superbus	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9718	Cyphelium chrysocephalum	Species	Caliciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7383	Puccinia lagenophorae	Species	Pucciniaceae	Eukaryota	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
NPO3689	NPC118343	Other	Bark	23.3	6.6	40	mg/100g	Database [DUKE]

☑ 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
AC50	1
EC50	1
IC50	14
LD50	4
Others	29
Potency	37

Activity Type	# Activity
Individual Protein	32
Organism	23
Others	30
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	90000.0	nM	PMID[463074]
NPT2682	Individual Protein	Alpha-chymotrypsin	Bos taurus	IC50	=	250000.0	nM	PMID[463074]
NPT2683	Individual Protein	Malate dehydrogenase cytoplasmic	Homo sapiens	IC50	=	125000.0	nM	PMID[463074]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	>	50.0	n.a.	PMID[463074]
NPT2682	Individual Protein	Alpha-chymotrypsin	Bos taurus	IC50	=	3.0	n.a.	PMID[463074]
NPT2683	Individual Protein	Malate dehydrogenase cytoplasmic	Homo sapiens	IC50	=	24.0	n.a.	PMID[463074]
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	>	50.0	n.a.	PMID[463074]
NPT2682	Individual Protein	Alpha-chymotrypsin	Bos taurus	IC50	=	19.0	n.a.	PMID[463074]
NPT2684	Individual Protein	Malate dehydrogenase mitochondrial	Sus scrofa	IC50	=	7.0	n.a.	PMID[463074]
NPT1222	Individual Protein	Type-1A angiotensin II receptor	Mus musculus	IC50	=	107.2	ug.mL-1	PMID[463075]
NPT4358	Individual Protein	Type-1 angiotensin II receptor	Homo sapiens	Activity	=	21.0	%	PMID[463075]
NPT4358	Individual Protein	Type-1 angiotensin II receptor	Homo sapiens	Activity	=	62.0	%	PMID[463075]
NPT229	Individual Protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	Activity	=	0.0	%	PMID[463075]
NPT229	Individual Protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	Activity	=	9.0	%	PMID[463075]
NPT4064	Individual Protein	Hormone-sensitive lipase	Rattus norvegicus	IC50	=	1100.0	nM	PMID[463076]
NPT4064	Individual Protein	Hormone-sensitive lipase	Rattus norvegicus	Inhibition	=	66.0	%	PMID[463076]
NPT1038	Individual Protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PMID[463078]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	17782.8	nM	PMID[463079]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	22387.2	nM	PMID[463079]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[463080]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[463080]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency	n.a.	1584.9	nM	PMID[463078]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[463079]
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	16136.6	nM	PMID[463078]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	96.9	nM	PMID[463081]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[463080]
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	Inhibition	=	41.0	%	PMID[463086]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[463080]
NPT2	Others	Unspecified		Potency	n.a.	27389.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6859	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	17376	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21875.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	33488.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48972.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21947.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24625.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24410.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	489.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2433.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	29849.3	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	27539.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6131.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13333.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	38570.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	12234.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	10590.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6113.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	7719.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Topical dosage	=	1.2	M	PMID[463074]
NPT2557	Organism	Dermatophagoides pteronyssinus	Dermatophagoides pteronyssinus	EC50	=	0.025	g/m2	PMID[463077]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[463079]
NPT2	Others	Unspecified		Potency	n.a.	80.9	nM	PMID[463078]
NPT35	Others	n.a.		LogP	=	3.97	n.a.	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	6.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	3.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	44.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	23.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	18.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	14.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	16.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	91.0	%	PMID[463082]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Repellency	=	93.0	%	PMID[463082]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	47.0	%	PMID[463083]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	96.0	%	PMID[463083]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	85.0	%	PMID[463083]
NPT2557	Organism	Dermatophagoides pteronyssinus	Dermatophagoides pteronyssinus	LD50	=	6.59	microg/cm2	PMID[463083]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	LD50	=	9.22	microg/cm2	PMID[463083]
NPT2557	Organism	Dermatophagoides pteronyssinus	Dermatophagoides pteronyssinus	LD50	=	67.5	mg/m2	PMID[463084]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	LD50	=	89.2	mg/m2	PMID[463084]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	125.09	%	PMID[463085]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	74.09	%	PMID[463085]
NPT2	Others	Unspecified		Potency	n.a.	1778.3	nM	PMID[463079]
NPT35	Others	n.a.		Activity	=	1148.0	kC/sec	PMID[463087]
NPT35	Others	n.a.		Activity	=	76.0	kC/sec	PMID[463087]
NPT2	Others	Unspecified		AC50	n.a.	35481.3	nM	PMID[463088]
NPT2	Others	Unspecified		Ac50	n.a.	35.48	uM	PMID[463088]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[463079]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[463092]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[463092]

☑ 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 NPC118343 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	288
0.1-0.2	1896
0.2-0.3	4138
0.3-0.4	10851
0.4-0.5	9953
0.5-0.6	10960
0.6-0.7	4137
0.7-0.8	359
0.8-0.85	66
0.85-0.9	31
0.9-0.95	13
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9892	High Similarity	NPC42211
0.957	High Similarity	NPC276775
0.957	High Similarity	NPC92754
0.957	High Similarity	NPC249912
0.9485	High Similarity	NPC269457
0.9468	High Similarity	NPC78701
0.9468	High Similarity	NPC35448
0.9468	High Similarity	NPC225060
0.9368	High Similarity	NPC146351
0.9355	High Similarity	NPC130398
0.9271	High Similarity	NPC70624
0.9082	High Similarity	NPC301943
0.9082	High Similarity	NPC474365
0.9043	High Similarity	NPC261181
0.9032	High Similarity	NPC119631
0.898	High Similarity	NPC188895
0.8969	High Similarity	NPC203925
0.8969	High Similarity	NPC325497
0.8958	High Similarity	NPC270654
0.8932	High Similarity	NPC158282
0.8932	High Similarity	NPC79496
0.8889	High Similarity	NPC60679
0.8889	High Similarity	NPC89886
0.8817	High Similarity	NPC173443
0.8812	High Similarity	NPC119271
0.88	High Similarity	NPC114594
0.8725	High Similarity	NPC56493
0.8713	High Similarity	NPC209632
0.8696	High Similarity	NPC318107
0.8667	High Similarity	NPC128368
0.8654	High Similarity	NPC210089
0.8654	High Similarity	NPC474157
0.8654	High Similarity	NPC167504
0.8641	High Similarity	NPC469636
0.8641	High Similarity	NPC474364
0.8641	High Similarity	NPC10251
0.8641	High Similarity	NPC83628
0.8641	High Similarity	NPC265407
0.8641	High Similarity	NPC17417
0.8614	High Similarity	NPC31786
0.8602	High Similarity	NPC89377
0.86	High Similarity	NPC45613
0.8558	High Similarity	NPC251854
0.8558	High Similarity	NPC174099
0.8558	High Similarity	NPC93084
0.8558	High Similarity	NPC196246
0.8558	High Similarity	NPC214067
0.8526	High Similarity	NPC213156
0.8526	High Similarity	NPC240108
0.8491	Intermediate Similarity	NPC474176
0.8491	Intermediate Similarity	NPC272524
0.8476	Intermediate Similarity	NPC260818
0.8476	Intermediate Similarity	NPC476003
0.8476	Intermediate Similarity	NPC305912
0.8476	Intermediate Similarity	NPC1082
0.8462	Intermediate Similarity	NPC99846
0.8462	Intermediate Similarity	NPC269023
0.8447	Intermediate Similarity	NPC37622
0.8447	Intermediate Similarity	NPC30594
0.844	Intermediate Similarity	NPC45104
0.844	Intermediate Similarity	NPC469574
0.8421	Intermediate Similarity	NPC220893
0.8421	Intermediate Similarity	NPC9822
0.8411	Intermediate Similarity	NPC308744
0.8396	Intermediate Similarity	NPC82899
0.8396	Intermediate Similarity	NPC270699
0.8396	Intermediate Similarity	NPC321852
0.8396	Intermediate Similarity	NPC474314
0.8387	Intermediate Similarity	NPC58616
0.8333	Intermediate Similarity	NPC62765
0.8333	Intermediate Similarity	NPC306740
0.8333	Intermediate Similarity	NPC474685
0.8333	Intermediate Similarity	NPC210092
0.8333	Intermediate Similarity	NPC255676
0.8318	Intermediate Similarity	NPC161611
0.8286	Intermediate Similarity	NPC85493
0.8257	Intermediate Similarity	NPC100353
0.8257	Intermediate Similarity	NPC149691
0.8241	Intermediate Similarity	NPC307651
0.8241	Intermediate Similarity	NPC153053
0.8241	Intermediate Similarity	NPC474363
0.8214	Intermediate Similarity	NPC233282
0.82	Intermediate Similarity	NPC253423
0.8191	Intermediate Similarity	NPC294134
0.8173	Intermediate Similarity	NPC105899
0.8152	Intermediate Similarity	NPC165212
0.8131	Intermediate Similarity	NPC243355
0.8125	Intermediate Similarity	NPC304760
0.8119	Intermediate Similarity	NPC229242
0.8108	Intermediate Similarity	NPC228318
0.81	Intermediate Similarity	NPC61944
0.8077	Intermediate Similarity	NPC249067
0.8077	Intermediate Similarity	NPC269644
0.8073	Intermediate Similarity	NPC237366
0.8053	Intermediate Similarity	NPC473243
0.8039	Intermediate Similarity	NPC98911
0.8039	Intermediate Similarity	NPC472318
0.8039	Intermediate Similarity	NPC217621
0.798	Intermediate Similarity	NPC77273
0.7979	Intermediate Similarity	NPC243289
0.7979	Intermediate Similarity	NPC288903
0.7979	Intermediate Similarity	NPC208183
0.7961	Intermediate Similarity	NPC473325
0.7946	Intermediate Similarity	NPC217423
0.7944	Intermediate Similarity	NPC281604
0.7944	Intermediate Similarity	NPC318327
0.7909	Intermediate Similarity	NPC477411
0.7909	Intermediate Similarity	NPC196075
0.7885	Intermediate Similarity	NPC25458
0.7885	Intermediate Similarity	NPC284477
0.7885	Intermediate Similarity	NPC304873
0.7876	Intermediate Similarity	NPC94637
0.7876	Intermediate Similarity	NPC94298
0.7876	Intermediate Similarity	NPC27633
0.7864	Intermediate Similarity	NPC228435
0.7863	Intermediate Similarity	NPC295664
0.7857	Intermediate Similarity	NPC128249
0.7857	Intermediate Similarity	NPC316062
0.785	Intermediate Similarity	NPC470391
0.785	Intermediate Similarity	NPC156648
0.7838	Intermediate Similarity	NPC81808
0.7826	Intermediate Similarity	NPC176228
0.7826	Intermediate Similarity	NPC50872
0.781	Intermediate Similarity	NPC234305
0.7807	Intermediate Similarity	NPC90522
0.7807	Intermediate Similarity	NPC328459
0.7797	Intermediate Similarity	NPC4164
0.7789	Intermediate Similarity	NPC308619
0.7789	Intermediate Similarity	NPC127491
0.7789	Intermediate Similarity	NPC324835
0.7788	Intermediate Similarity	NPC282895
0.7778	Intermediate Similarity	NPC206341
0.7768	Intermediate Similarity	NPC226093
0.7768	Intermediate Similarity	NPC188907
0.7768	Intermediate Similarity	NPC220540
0.7759	Intermediate Similarity	NPC26285
0.7742	Intermediate Similarity	NPC78517
0.7742	Intermediate Similarity	NPC167577
0.7739	Intermediate Similarity	NPC72977
0.7736	Intermediate Similarity	NPC85977
0.7731	Intermediate Similarity	NPC114096
0.7727	Intermediate Similarity	NPC212415
0.7727	Intermediate Similarity	NPC66208
0.7712	Intermediate Similarity	NPC125053
0.77	Intermediate Similarity	NPC110704
0.7699	Intermediate Similarity	NPC128825
0.7699	Intermediate Similarity	NPC131192
0.7692	Intermediate Similarity	NPC474283
0.7692	Intermediate Similarity	NPC223351
0.7692	Intermediate Similarity	NPC475692
0.7685	Intermediate Similarity	NPC211439
0.7684	Intermediate Similarity	NPC323103
0.7679	Intermediate Similarity	NPC474095
0.7679	Intermediate Similarity	NPC474408
0.7672	Intermediate Similarity	NPC144547
0.767	Intermediate Similarity	NPC289201
0.7667	Intermediate Similarity	NPC148026
0.766	Intermediate Similarity	NPC121800
0.7658	Intermediate Similarity	NPC13784
0.7653	Intermediate Similarity	NPC96625
0.7652	Intermediate Similarity	NPC201284
0.7647	Intermediate Similarity	NPC5472
0.7647	Intermediate Similarity	NPC470765
0.7647	Intermediate Similarity	NPC275576
0.7642	Intermediate Similarity	NPC160382
0.7642	Intermediate Similarity	NPC329556
0.7632	Intermediate Similarity	NPC240664
0.7632	Intermediate Similarity	NPC469954
0.7627	Intermediate Similarity	NPC475691
0.7615	Intermediate Similarity	NPC40178
0.7611	Intermediate Similarity	NPC135730
0.7607	Intermediate Similarity	NPC314329
0.7604	Intermediate Similarity	NPC285773
0.7604	Intermediate Similarity	NPC270507
0.7603	Intermediate Similarity	NPC2596
0.7603	Intermediate Similarity	NPC301857
0.76	Intermediate Similarity	NPC185501
0.7596	Intermediate Similarity	NPC210529
0.7596	Intermediate Similarity	NPC175852
0.7596	Intermediate Similarity	NPC160548
0.7593	Intermediate Similarity	NPC474376
0.7593	Intermediate Similarity	NPC475203
0.7593	Intermediate Similarity	NPC472316
0.7593	Intermediate Similarity	NPC472315
0.7593	Intermediate Similarity	NPC1065
0.7589	Intermediate Similarity	NPC87069
0.7589	Intermediate Similarity	NPC53953
0.7589	Intermediate Similarity	NPC279916
0.7586	Intermediate Similarity	NPC230951
0.7586	Intermediate Similarity	NPC289432
0.7586	Intermediate Similarity	NPC988
0.7583	Intermediate Similarity	NPC169913
0.7583	Intermediate Similarity	NPC470753
0.7583	Intermediate Similarity	NPC473220
0.7579	Intermediate Similarity	NPC303245
0.7579	Intermediate Similarity	NPC89950
0.757	Intermediate Similarity	NPC171831
0.757	Intermediate Similarity	NPC242913
0.757	Intermediate Similarity	NPC280616
0.7568	Intermediate Similarity	NPC54626

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 NPC118343 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	998
0.2-0.3	1139
0.3-0.4	2967
0.4-0.5	2305
0.5-0.6	1058
0.6-0.7	339
0.7-0.8	71
0.8-0.85	6
0.85-0.9	3
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD1238	Approved
0.9043	High Similarity	NPD1202	Approved
0.8696	High Similarity	NPD9257	Approved
0.8696	High Similarity	NPD9259	Approved
0.8641	High Similarity	NPD2182	Approved
0.8614	High Similarity	NPD164	Approved
0.8476	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD9256	Approved
0.8333	Intermediate Similarity	NPD9258	Approved
0.8077	Intermediate Similarity	NPD1237	Approved
0.8	Intermediate Similarity	NPD9260	Approved
0.7921	Intermediate Similarity	NPD1989	Approved
0.7913	Intermediate Similarity	NPD6287	Discontinued
0.7876	Intermediate Similarity	NPD9545	Approved
0.7742	Intermediate Similarity	NPD9490	Approved
0.7727	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD2198	Approved
0.7712	Intermediate Similarity	NPD2199	Approved
0.7699	Intermediate Similarity	NPD9493	Approved
0.7642	Intermediate Similarity	NPD1930	Approved
0.7642	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7642	Intermediate Similarity	NPD1929	Approved
0.7615	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7604	Intermediate Similarity	NPD9491	Approved
0.7603	Intermediate Similarity	NPD6832	Phase 2
0.7596	Intermediate Similarity	NPD9495	Approved
0.7589	Intermediate Similarity	NPD1241	Discontinued
0.757	Intermediate Similarity	NPD5909	Discontinued
0.7541	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7525	Intermediate Similarity	NPD1239	Approved
0.7522	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7522	Intermediate Similarity	NPD5951	Approved
0.75	Intermediate Similarity	NPD1203	Approved
0.7478	Intermediate Similarity	NPD2347	Approved
0.7477	Intermediate Similarity	NPD9261	Approved
0.7475	Intermediate Similarity	NPD1282	Approved
0.7447	Intermediate Similarity	NPD227	Approved
0.7447	Intermediate Similarity	NPD225	Approved
0.7429	Intermediate Similarity	NPD5926	Approved
0.7414	Intermediate Similarity	NPD1894	Discontinued
0.7398	Intermediate Similarity	NPD7008	Discontinued
0.7396	Intermediate Similarity	NPD942	Approved
0.7387	Intermediate Similarity	NPD2067	Discontinued
0.7383	Intermediate Similarity	NPD1932	Approved
0.7379	Intermediate Similarity	NPD1563	Approved
0.736	Intermediate Similarity	NPD3373	Approved
0.7358	Intermediate Similarity	NPD2066	Phase 3
0.7355	Intermediate Similarity	NPD9567	Approved
0.7355	Intermediate Similarity	NPD552	Approved
0.7355	Intermediate Similarity	NPD553	Approved
0.7311	Intermediate Similarity	NPD518	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.73	Intermediate Similarity	NPD1087	Approved
0.7295	Intermediate Similarity	NPD1019	Discontinued
0.7288	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3134	Approved
0.7257	Intermediate Similarity	NPD9508	Approved
0.7255	Intermediate Similarity	NPD3672	Approved
0.7255	Intermediate Similarity	NPD3673	Approved
0.725	Intermediate Similarity	NPD9717	Approved
0.725	Intermediate Similarity	NPD3972	Approved
0.7217	Intermediate Similarity	NPD2629	Approved
0.7216	Intermediate Similarity	NPD226	Approved
0.7207	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD1358	Approved
0.7207	Intermediate Similarity	NPD9263	Approved
0.7207	Intermediate Similarity	NPD9267	Approved
0.7207	Intermediate Similarity	NPD9264	Approved
0.72	Intermediate Similarity	NPD2313	Discontinued
0.72	Intermediate Similarity	NPD3764	Approved
0.7196	Intermediate Similarity	NPD7798	Approved
0.7193	Intermediate Similarity	NPD5277	Phase 2
0.7182	Intermediate Similarity	NPD9697	Approved
0.717	Intermediate Similarity	NPD1566	Phase 3
0.717	Intermediate Similarity	NPD1565	Approved
0.717	Intermediate Similarity	NPD1564	Approved
0.7165	Intermediate Similarity	NPD1933	Approved
0.7157	Intermediate Similarity	NPD800	Approved
0.7154	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD17	Approved
0.7143	Intermediate Similarity	NPD9266	Approved
0.7143	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD74	Approved
0.7131	Intermediate Similarity	NPD1876	Approved
0.7131	Intermediate Similarity	NPD5667	Approved
0.712	Intermediate Similarity	NPD6039	Approved
0.7109	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD1086	Approved
0.7087	Intermediate Similarity	NPD1090	Approved
0.7087	Intermediate Similarity	NPD4307	Phase 2
0.7087	Intermediate Similarity	NPD1089	Approved
0.7083	Intermediate Similarity	NPD1889	Phase 1
0.708	Intermediate Similarity	NPD5239	Approved
0.708	Intermediate Similarity	NPD5240	Approved
0.708	Intermediate Similarity	NPD5236	Approved
0.708	Intermediate Similarity	NPD5235	Approved
0.708	Intermediate Similarity	NPD5237	Approved
0.7077	Intermediate Similarity	NPD1551	Phase 2
0.7059	Intermediate Similarity	NPD5585	Approved
0.7025	Intermediate Similarity	NPD1281	Approved
0.7023	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD2798	Approved
0.7008	Intermediate Similarity	NPD7713	Phase 3
0.7	Intermediate Similarity	NPD6647	Phase 2
0.6991	Remote Similarity	NPD2329	Discontinued
0.699	Remote Similarity	NPD689	Discontinued
0.6967	Remote Similarity	NPD1481	Phase 2
0.6967	Remote Similarity	NPD1608	Approved
0.6957	Remote Similarity	NPD969	Suspended
0.6952	Remote Similarity	NPD1088	Approved
0.6947	Remote Similarity	NPD9716	Approved
0.6942	Remote Similarity	NPD4136	Approved
0.6942	Remote Similarity	NPD4106	Approved
0.6942	Remote Similarity	NPD4135	Approved
0.6939	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD3267	Approved
0.6935	Remote Similarity	NPD2797	Approved
0.6935	Remote Similarity	NPD3266	Approved
0.693	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2567	Approved
0.6923	Remote Similarity	NPD2569	Approved
0.6917	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD1535	Discovery
0.687	Remote Similarity	NPD4308	Phase 3
0.687	Remote Similarity	NPD2799	Discontinued
0.687	Remote Similarity	NPD3748	Approved
0.6866	Remote Similarity	NPD4628	Phase 3
0.6864	Remote Similarity	NPD4198	Discontinued
0.686	Remote Similarity	NPD5306	Approved
0.686	Remote Similarity	NPD5305	Approved
0.6855	Remote Similarity	NPD1283	Approved
0.6855	Remote Similarity	NPD1888	Phase 1
0.6846	Remote Similarity	NPD1654	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD1693	Approved
0.6818	Remote Similarity	NPD2550	Approved
0.6818	Remote Similarity	NPD2555	Approved
0.6818	Remote Similarity	NPD2552	Approved
0.6818	Remote Similarity	NPD2558	Approved
0.6818	Remote Similarity	NPD2553	Approved
0.6818	Remote Similarity	NPD2935	Discontinued
0.6818	Remote Similarity	NPD2549	Approved
0.6815	Remote Similarity	NPD3887	Approved
0.6804	Remote Similarity	NPD9294	Approved
0.6803	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.68	Remote Similarity	NPD1164	Approved
0.6796	Remote Similarity	NPD650	Approved
0.6796	Remote Similarity	NPD4793	Discontinued
0.6794	Remote Similarity	NPD2670	Approved
0.6792	Remote Similarity	NPD1508	Approved
0.6783	Remote Similarity	NPD1756	Approved
0.6783	Remote Similarity	NPD1752	Approved
0.678	Remote Similarity	NPD9281	Approved
0.6777	Remote Similarity	NPD4105	Approved
0.6777	Remote Similarity	NPD4102	Approved
0.6774	Remote Similarity	NPD5159	Phase 2
0.6774	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD5157	Phase 1
0.6774	Remote Similarity	NPD4359	Approved
0.6769	Remote Similarity	NPD230	Phase 1
0.6767	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD7611	Approved
0.6767	Remote Similarity	NPD2346	Discontinued
0.6767	Remote Similarity	NPD2353	Approved
0.6765	Remote Similarity	NPD7440	Discontinued
0.6759	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD4189	Approved
0.6757	Remote Similarity	NPD4188	Approved
0.6752	Remote Similarity	NPD5535	Approved
0.6748	Remote Similarity	NPD4807	Approved
0.6748	Remote Similarity	NPD4806	Approved
0.6744	Remote Similarity	NPD520	Approved
0.6742	Remote Similarity	NPD1109	Approved
0.6742	Remote Similarity	NPD1110	Approved
0.6742	Remote Similarity	NPD3170	Approved
0.6726	Remote Similarity	NPD5048	Discontinued
0.6724	Remote Similarity	NPD2201	Approved
0.6721	Remote Similarity	NPD1104	Approved
0.6721	Remote Similarity	NPD1362	Clinical (unspecified phase)
0.672	Remote Similarity	NPD3225	Approved
0.6715	Remote Similarity	NPD6799	Approved
0.6694	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD2979	Phase 3
0.6692	Remote Similarity	NPD3140	Approved
0.6692	Remote Similarity	NPD1240	Approved
0.6692	Remote Similarity	NPD3142	Approved
0.6692	Remote Similarity	NPD2796	Approved
0.6667	Remote Similarity	NPD968	Approved
0.6667	Remote Similarity	NPD4574	Approved
0.6667	Remote Similarity	NPD4576	Approved
0.6667	Remote Similarity	NPD3268	Approved
0.6667	Remote Similarity	NPD6798	Discontinued
0.6667	Remote Similarity	NPD5401	Approved
0.6667	Remote Similarity	NPD5347	Phase 2
0.6667	Remote Similarity	NPD411	Approved
0.6667	Remote Similarity	NPD5346	Phase 2
0.6667	Remote Similarity	NPD3847	Discontinued

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