NPASS Compound

Structure

CID247713 OpenBabel06191716052D 23 26 0 0 0 0 0 0 0 0999 V2000 1.1568 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -0.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -4.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -3.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.2300 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 21 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	316.02
Volume:	283.001
LogP:	1.172
LogD:	0.864
LogS:	-4.307
# Rotatable Bonds:	1
TPSA:	130.34
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.274
Synthetic Accessibility Score:	2.951
Fsp3:	0.067
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	2
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.196
MDCK Permeability:	1.847516068664845e-05
Pgp-inhibitor:	0.031
Pgp-substrate:	0.03
Human Intestinal Absorption (HIA):	0.4
20% Bioavailability (F20%):	0.037
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.014
Plasma Protein Binding (PPB):	81.24933624267578%
Volume Distribution (VD):	0.763
Pgp-substrate:	26.38461685180664%

ADMET: Metabolism

CYP1A2-inhibitor:	0.923
CYP1A2-substrate:	0.781
CYP2C19-inhibitor:	0.022
CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.468
CYP2C9-substrate:	0.741
CYP2D6-inhibitor:	0.025
CYP2D6-substrate:	0.162
CYP3A4-inhibitor:	0.13
CYP3A4-substrate:	0.03

ADMET: Excretion

Clearance (CL):	2.46
Half-life (T1/2):	0.833

ADMET: Toxicity

hERG Blockers:	0.007
Human Hepatotoxicity (H-HT):	0.919
Drug-inuced Liver Injury (DILI):	0.992
AMES Toxicity:	0.208
Rat Oral Acute Toxicity:	0.105
Maximum Recommended Daily Dose:	0.588
Skin Sensitization:	0.816
Carcinogencity:	0.047
Eye Corrosion:	0.089
Eye Irritation:	0.866
Respiratory Toxicity:	0.072

Download Data

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

Natural Product: NPC247713

Natural Product ID:	NPC247713
*Common Name:**	FAARLWTXUUQFSN-UHFFFAOYSA-N
IUPAC Name:	n.a.
Synonyms:	3-O-Methylellagic Acid
Standard InCHIKey:	FAARLWTXUUQFSN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3
SMILES:	COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL564351
PubChem CID:	13915428
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000238] Tannins [CHEMONTID:0001710] Hydrolyzable tannins

*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
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	fruit	n.a.	DOI[10.1007/s00217-007-0799-1]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	flower	n.a.	DOI[10.1016/j.foodchem.2011.01.077]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520216]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12932140]
NPO8188	Hypoestes purpurea	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15568798]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Seeds	n.a.	n.a.	PMID[15620261]
NPO20779	Garcinia hombroniana	Species	Clusiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[16124765]
NPO20467	Macaranga barteri	Species	Euphorbiaceae	Eukaryota	n.a.	stem	n.a.	PMID[19006373]
NPO20467	Macaranga barteri	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19006373]
NPO12088	Conyza canadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20121251]
NPO20842	Beauveria felina	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21438588]
NPO20146	Cladiella krempfi	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[21861494]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota	n.a.	whole plant	n.a.	PMID[21899269]
NPO12088	Conyza canadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22612410]
NPO20842	Beauveria felina	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23822585]
NPO20842	Beauveria felina	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26295595]
NPO22052	Aspergillus candidus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[5391291]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Root Bark	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Stem Bark	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Twig	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22976	Ruta microcarpa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12088	Conyza canadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8188	Hypoestes purpurea	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21096	Cardiospermum halicacabum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29466	Triglochin maritima	Species	Juncaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21096	Cardiospermum halicacabum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22976	Ruta microcarpa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22121	Piper arboreum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8188	Hypoestes purpurea	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12088	Conyza canadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6395	Phedimus kamtschaticus	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12088	Conyza canadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21096	Cardiospermum halicacabum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22976	Ruta microcarpa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28912	Astragalus gummifer	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4659	Asiasarum heterotropoides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21473	Urtica triangularis	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29466	Triglochin maritima	Species	Juncaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13355	Selinum carvifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20842	Beauveria felina	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8188	Hypoestes purpurea	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22052	Aspergillus candidus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21282	Aplidium orthium	Species	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22250	Parastrephia lepidophylla	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2369	Todarodes pacificus	Species	Ommastrephidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22509	Syncolostemon parviflorus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4659	Asiasarum heterotropoides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO21991	Modiolus demissus	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22447	Sidastrum acuminatum	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22121	Piper arboreum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20467	Macaranga barteri	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20779	Garcinia hombroniana	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28912	Astragalus gummifer	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23953	Zanthoxylum monophyllum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6395	Phedimus kamtschaticus	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21859	Centaurea nigrescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22315	Phlogacanthus thyrsiflorus	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22635	Penstemon secundiflorus	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21730	Pouzolzia occidentalis	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2981	Frankenia laevis	Species	Frankeniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8591	Senecio inaequidens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21603	Eskemukerjea megacarpum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO23010	Crinum defixum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26153	Psephellus bellus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21420	Phormia regina	Species	Calliphoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22568	Aristolochia elegans	Species	Aristolochiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22893	Apterostigma dentigerum	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3336	Exostema acuminatum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12362	Coreopsis fasciculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22763	Cuphea carthagenensis	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22829	Ozoroa insignis	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2780	Brenneria rubrifaciens	Species	Pectobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO21227	Aglaia elaeagnoidea	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5240	Unonopsis spectabilis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21096	Cardiospermum halicacabum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1271	Brahea armata	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20209	Dorstenia lindeniana	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20332	Dioscoreophyllum cumminsii	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20146	Cladiella krempfi	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19899	Crepis foetida	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20972	Oscillatoria princeps	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12088	Conyza canadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22381	Euphorbia segetalis	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4104	Vicia sylvatica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22976	Ruta microcarpa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6529	Thunia alba	Species	Orchidaceae	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

☑ 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
IC50	2
Others	1

Activity Type	# Activity
CELL-LINE	2
NON-MOLECULAR	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	13.7	%	PMID[493237]
NPT20950	CELL-LINE	Erythrocyte	n.a.	IC50	=	580000.0	nM	PMID[493238]
NPT20950	CELL-LINE	Erythrocyte	n.a.	IC50	=	670000.0	nM	PMID[493238]

☑ 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 NPC247713 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	518
0.1-0.2	2297
0.2-0.3	5340
0.3-0.4	11053
0.4-0.5	6235
0.5-0.6	4214
0.6-0.7	5455
0.7-0.8	4943
0.8-0.85	1800
0.85-0.9	771
0.9-0.95	62
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9933	High Similarity	NPC267627
0.9933	High Similarity	NPC40702
0.9933	High Similarity	NPC37502
0.9799	High Similarity	NPC178134
0.9423	High Similarity	NPC67959
0.9355	High Similarity	NPC24627
0.9346	High Similarity	NPC20541
0.9281	High Similarity	NPC238672
0.9281	High Similarity	NPC144801
0.9281	High Similarity	NPC197188
0.9281	High Similarity	NPC116850
0.9281	High Similarity	NPC43872
0.9281	High Similarity	NPC291510
0.9255	High Similarity	NPC166674
0.9255	High Similarity	NPC473550
0.9255	High Similarity	NPC34436
0.9255	High Similarity	NPC219600
0.9255	High Similarity	NPC46640
0.9255	High Similarity	NPC263119
0.925	High Similarity	NPC181778
0.9167	High Similarity	NPC87317
0.9161	High Similarity	NPC54928
0.9108	High Similarity	NPC155101
0.9108	High Similarity	NPC53889
0.9079	High Similarity	NPC107636
0.9038	High Similarity	NPC300845
0.9038	High Similarity	NPC291948
0.9038	High Similarity	NPC318432
0.9038	High Similarity	NPC88803
0.9038	High Similarity	NPC250436
0.9038	High Similarity	NPC104983
0.9026	High Similarity	NPC228662
0.9024	High Similarity	NPC297574
0.9007	High Similarity	NPC131766
0.9007	High Similarity	NPC262282
0.9	High Similarity	NPC134975
0.8987	High Similarity	NPC24164
0.8981	High Similarity	NPC38779
0.8981	High Similarity	NPC160512
0.8981	High Similarity	NPC156818
0.8981	High Similarity	NPC68324
0.8981	High Similarity	NPC289322
0.8981	High Similarity	NPC114179
0.8961	High Similarity	NPC151473
0.8957	High Similarity	NPC38438
0.8947	High Similarity	NPC268366
0.8938	High Similarity	NPC474350
0.8917	High Similarity	NPC227062
0.8903	High Similarity	NPC171010
0.8896	High Similarity	NPC124470
0.8896	High Similarity	NPC109827
0.8882	High Similarity	NPC142614
0.8868	High Similarity	NPC200594
0.8868	High Similarity	NPC200746
0.8862	High Similarity	NPC125352
0.8861	High Similarity	NPC300727
0.8861	High Similarity	NPC241904
0.8846	High Similarity	NPC101996
0.8846	High Similarity	NPC39007
0.8846	High Similarity	NPC161277
0.8841	High Similarity	NPC158226
0.8839	High Similarity	NPC29231
0.8834	High Similarity	NPC163130
0.8834	High Similarity	NPC165979
0.8827	High Similarity	NPC477517
0.8824	High Similarity	NPC267509
0.8824	High Similarity	NPC138978
0.882	High Similarity	NPC248638
0.882	High Similarity	NPC152659
0.882	High Similarity	NPC300984
0.882	High Similarity	NPC236521
0.881	High Similarity	NPC129533
0.881	High Similarity	NPC123259
0.8805	High Similarity	NPC315157
0.8805	High Similarity	NPC45846
0.8805	High Similarity	NPC238381
0.8805	High Similarity	NPC476242
0.8802	High Similarity	NPC80956
0.8797	High Similarity	NPC274730
0.879	High Similarity	NPC292214
0.879	High Similarity	NPC167091
0.879	High Similarity	NPC88645
0.879	High Similarity	NPC281477
0.879	High Similarity	NPC271779
0.879	High Similarity	NPC206238
0.8782	High Similarity	NPC202157
0.8782	High Similarity	NPC272566
0.8782	High Similarity	NPC204350
0.8782	High Similarity	NPC78505
0.8782	High Similarity	NPC75695
0.8773	High Similarity	NPC473818
0.8766	High Similarity	NPC77378
0.8765	High Similarity	NPC8070
0.8758	High Similarity	NPC32470
0.8758	High Similarity	NPC25152
0.875	High Similarity	NPC228785
0.875	High Similarity	NPC53680
0.875	High Similarity	NPC208797
0.875	High Similarity	NPC14353
0.875	High Similarity	NPC139036
0.875	High Similarity	NPC56085
0.875	High Similarity	NPC474960
0.8742	High Similarity	NPC167098
0.8742	High Similarity	NPC472963
0.8742	High Similarity	NPC299520
0.8742	High Similarity	NPC296044
0.8742	High Similarity	NPC129684
0.8734	High Similarity	NPC82592
0.8734	High Similarity	NPC38898
0.8734	High Similarity	NPC199926
0.8734	High Similarity	NPC16082
0.8726	High Similarity	NPC120537
0.8726	High Similarity	NPC199100
0.8726	High Similarity	NPC289968
0.8726	High Similarity	NPC295646
0.8726	High Similarity	NPC180234
0.8726	High Similarity	NPC474656
0.872	High Similarity	NPC99613
0.872	High Similarity	NPC49487
0.8718	High Similarity	NPC470107
0.8718	High Similarity	NPC179183
0.8718	High Similarity	NPC248102
0.8712	High Similarity	NPC13481
0.8712	High Similarity	NPC472452
0.8712	High Similarity	NPC29160
0.8712	High Similarity	NPC207575
0.871	High Similarity	NPC43669
0.871	High Similarity	NPC272721
0.871	High Similarity	NPC196277
0.8704	High Similarity	NPC146134
0.8696	High Similarity	NPC61010
0.8696	High Similarity	NPC303565
0.8696	High Similarity	NPC278052
0.8696	High Similarity	NPC173137
0.8696	High Similarity	NPC134783
0.8696	High Similarity	NPC40491
0.8688	High Similarity	NPC100123
0.8688	High Similarity	NPC55738
0.8688	High Similarity	NPC328122
0.8683	High Similarity	NPC79736
0.8683	High Similarity	NPC67629
0.8683	High Similarity	NPC472723
0.8683	High Similarity	NPC473713
0.8679	High Similarity	NPC150227
0.8679	High Similarity	NPC472907
0.8679	High Similarity	NPC470600
0.8675	High Similarity	NPC254994
0.8671	High Similarity	NPC472905
0.8671	High Similarity	NPC89474
0.8671	High Similarity	NPC469550
0.8667	High Similarity	NPC207516
0.8662	High Similarity	NPC149614
0.8662	High Similarity	NPC251110
0.8662	High Similarity	NPC31363
0.8662	High Similarity	NPC227166
0.8659	High Similarity	NPC117854
0.8659	High Similarity	NPC474024
0.8659	High Similarity	NPC477154
0.8659	High Similarity	NPC234331
0.8659	High Similarity	NPC298847
0.8659	High Similarity	NPC6588
0.8659	High Similarity	NPC86477
0.8655	High Similarity	NPC237202
0.8654	High Similarity	NPC473091
0.865	High Similarity	NPC275780
0.865	High Similarity	NPC293319
0.865	High Similarity	NPC239752
0.865	High Similarity	NPC472450
0.865	High Similarity	NPC267153
0.8645	High Similarity	NPC139839
0.8645	High Similarity	NPC207729
0.8642	High Similarity	NPC471745
0.8642	High Similarity	NPC144843
0.8642	High Similarity	NPC52204
0.8642	High Similarity	NPC93739
0.8642	High Similarity	NPC472964
0.8642	High Similarity	NPC476371
0.8642	High Similarity	NPC294965
0.8642	High Similarity	NPC220912
0.8642	High Similarity	NPC42797
0.8642	High Similarity	NPC476372
0.8642	High Similarity	NPC473445
0.8642	High Similarity	NPC249070
0.8636	High Similarity	NPC287275
0.8634	High Similarity	NPC471973
0.8634	High Similarity	NPC203020
0.8634	High Similarity	NPC130955
0.8634	High Similarity	NPC320359
0.8634	High Similarity	NPC36217
0.8634	High Similarity	NPC239966
0.8634	High Similarity	NPC472902
0.8634	High Similarity	NPC471744
0.8631	High Similarity	NPC267549
0.8625	High Similarity	NPC217677
0.8625	High Similarity	NPC1913
0.8625	High Similarity	NPC165977
0.8625	High Similarity	NPC36852
0.8625	High Similarity	NPC469584
0.8625	High Similarity	NPC262286
0.8625	High Similarity	NPC135222

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 NPC247713 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	458
0.1-0.2	1112
0.2-0.3	2161
0.3-0.4	2604
0.4-0.5	1629
0.5-0.6	792
0.6-0.7	262
0.7-0.8	98
0.8-0.85	26
0.85-0.9	7
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9799	High Similarity	NPD1465	Phase 2
0.9038	High Similarity	NPD4868	Clinical (unspecified phase)
0.872	High Similarity	NPD5844	Phase 1
0.8608	High Similarity	NPD1934	Approved
0.8528	High Similarity	NPD6232	Discontinued
0.8503	High Similarity	NPD7993	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD2801	Approved
0.8424	Intermediate Similarity	NPD6166	Phase 2
0.8424	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8424	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD7473	Discontinued
0.8333	Intermediate Similarity	NPD7074	Phase 3
0.8333	Intermediate Similarity	NPD1511	Approved
0.8323	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8274	Intermediate Similarity	NPD7054	Approved
0.8272	Intermediate Similarity	NPD3817	Phase 2
0.8258	Intermediate Similarity	NPD3750	Approved
0.8228	Intermediate Similarity	NPD1512	Approved
0.8225	Intermediate Similarity	NPD7472	Approved
0.8221	Intermediate Similarity	NPD3882	Suspended
0.8214	Intermediate Similarity	NPD3818	Discontinued
0.8212	Intermediate Similarity	NPD230	Phase 1
0.821	Intermediate Similarity	NPD7819	Suspended
0.8187	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD3749	Approved
0.8133	Intermediate Similarity	NPD6959	Discontinued
0.8129	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD5494	Approved
0.807	Intermediate Similarity	NPD6797	Phase 2
0.8061	Intermediate Similarity	NPD7075	Discontinued
0.8023	Intermediate Similarity	NPD7251	Discontinued
0.8012	Intermediate Similarity	NPD6234	Discontinued
0.8	Intermediate Similarity	NPD7228	Approved
0.7977	Intermediate Similarity	NPD7808	Phase 3
0.7952	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD3748	Approved
0.7933	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7199	Phase 2
0.7914	Intermediate Similarity	NPD4380	Phase 2
0.7898	Intermediate Similarity	NPD1549	Phase 2
0.7881	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD7411	Suspended
0.7857	Intermediate Similarity	NPD447	Suspended
0.784	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD6801	Discontinued
0.7818	Intermediate Similarity	NPD37	Approved
0.7809	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD919	Approved
0.7792	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD1613	Approved
0.7791	Intermediate Similarity	NPD1653	Approved
0.7784	Intermediate Similarity	NPD4965	Approved
0.7784	Intermediate Similarity	NPD4967	Phase 2
0.7784	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD6799	Approved
0.7744	Intermediate Similarity	NPD3226	Approved
0.774	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD5402	Approved
0.7716	Intermediate Similarity	NPD2534	Approved
0.7716	Intermediate Similarity	NPD2533	Approved
0.7716	Intermediate Similarity	NPD2532	Approved
0.7716	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD1510	Phase 2
0.7697	Intermediate Similarity	NPD6599	Discontinued
0.7688	Intermediate Similarity	NPD4628	Phase 3
0.7679	Intermediate Similarity	NPD7768	Phase 2
0.7677	Intermediate Similarity	NPD943	Approved
0.7677	Intermediate Similarity	NPD1240	Approved
0.7644	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD920	Approved
0.7619	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD3926	Phase 2
0.7614	Intermediate Similarity	NPD6559	Discontinued
0.7614	Intermediate Similarity	NPD7685	Pre-registration
0.7607	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD9269	Phase 2
0.7586	Intermediate Similarity	NPD3751	Discontinued
0.758	Intermediate Similarity	NPD1607	Approved
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1551	Phase 2
0.7546	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6190	Approved
0.7516	Intermediate Similarity	NPD1243	Approved
0.7516	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD5403	Approved
0.7514	Intermediate Similarity	NPD7240	Approved
0.75	Intermediate Similarity	NPD2346	Discontinued
0.75	Intermediate Similarity	NPD1247	Approved
0.75	Intermediate Similarity	NPD5401	Approved
0.7484	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD9494	Approved
0.7438	Intermediate Similarity	NPD2796	Approved
0.7438	Intermediate Similarity	NPD6100	Approved
0.7438	Intermediate Similarity	NPD6099	Approved
0.7438	Intermediate Similarity	NPD2935	Discontinued
0.7432	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD8312	Approved
0.743	Intermediate Similarity	NPD8313	Approved
0.7425	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD5242	Approved
0.7412	Intermediate Similarity	NPD4288	Approved
0.7407	Intermediate Similarity	NPD2800	Approved
0.7405	Intermediate Similarity	NPD1933	Approved
0.7396	Intermediate Similarity	NPD8151	Discontinued
0.7394	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD3027	Phase 3
0.7368	Intermediate Similarity	NPD1608	Approved
0.7356	Intermediate Similarity	NPD3787	Discontinued
0.7356	Intermediate Similarity	NPD7229	Phase 3
0.734	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD1203	Approved
0.7333	Intermediate Similarity	NPD9268	Approved
0.7325	Intermediate Similarity	NPD3764	Approved
0.731	Intermediate Similarity	NPD5353	Approved
0.7303	Intermediate Similarity	NPD422	Phase 1
0.7299	Intermediate Similarity	NPD8127	Discontinued
0.7284	Intermediate Similarity	NPD7266	Discontinued
0.7273	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4308	Phase 3
0.7257	Intermediate Similarity	NPD5710	Approved
0.7257	Intermediate Similarity	NPD5711	Approved
0.7251	Intermediate Similarity	NPD8455	Phase 2
0.7246	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD7783	Phase 2
0.7229	Intermediate Similarity	NPD7390	Discontinued
0.7228	Intermediate Similarity	NPD4287	Approved
0.7226	Intermediate Similarity	NPD2797	Approved
0.7215	Intermediate Similarity	NPD3268	Approved
0.7197	Intermediate Similarity	NPD4908	Phase 1
0.7196	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1610	Phase 2
0.7186	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD7549	Discontinued
0.7178	Intermediate Similarity	NPD2344	Approved
0.7171	Intermediate Similarity	NPD17	Approved
0.7167	Intermediate Similarity	NPD5953	Discontinued
0.7161	Intermediate Similarity	NPD3225	Approved
0.716	Intermediate Similarity	NPD2799	Discontinued
0.7152	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4625	Phase 3
0.7152	Intermediate Similarity	NPD7003	Approved
0.7151	Intermediate Similarity	NPD7286	Phase 2
0.7143	Intermediate Similarity	NPD6273	Approved
0.7143	Intermediate Similarity	NPD9717	Approved
0.7135	Intermediate Similarity	NPD6386	Approved
0.7135	Intermediate Similarity	NPD6385	Approved
0.7125	Intermediate Similarity	NPD4060	Phase 1
0.712	Intermediate Similarity	NPD8150	Discontinued
0.712	Intermediate Similarity	NPD8434	Phase 2
0.7107	Intermediate Similarity	NPD2313	Discontinued
0.7107	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD7177	Discontinued
0.7091	Intermediate Similarity	NPD1652	Phase 2
0.7089	Intermediate Similarity	NPD6832	Phase 2
0.7081	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1283	Approved
0.7047	Intermediate Similarity	NPD7680	Approved
0.7047	Intermediate Similarity	NPD7435	Discontinued
0.7039	Intermediate Similarity	NPD9545	Approved
0.7035	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4307	Phase 2
0.7018	Intermediate Similarity	NPD7458	Discontinued
0.7012	Intermediate Similarity	NPD5405	Approved
0.7012	Intermediate Similarity	NPD5404	Approved
0.7012	Intermediate Similarity	NPD5406	Approved
0.7012	Intermediate Similarity	NPD5408	Approved
0.7006	Intermediate Similarity	NPD3266	Approved
0.7006	Intermediate Similarity	NPD3267	Approved
0.7006	Intermediate Similarity	NPD2309	Approved
0.7	Intermediate Similarity	NPD6798	Discontinued
0.7	Intermediate Similarity	NPD411	Approved
0.7	Intermediate Similarity	NPD1296	Phase 2
0.6979	Remote Similarity	NPD6778	Approved
0.6979	Remote Similarity	NPD6776	Approved
0.6979	Remote Similarity	NPD6779	Approved
0.6979	Remote Similarity	NPD6780	Approved
0.6979	Remote Similarity	NPD6782	Approved
0.6979	Remote Similarity	NPD6781	Approved
0.6979	Remote Similarity	NPD6777	Approved
0.6975	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD5124	Phase 1
0.6975	Remote Similarity	NPD6355	Discontinued
0.697	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD8166	Discontinued
0.694	Remote Similarity	NPD7038	Approved
0.694	Remote Similarity	NPD7039	Approved
0.6933	Remote Similarity	NPD6651	Approved
0.6928	Remote Similarity	NPD1548	Phase 1
0.6911	Remote Similarity	NPD8090	Clinical (unspecified phase)

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