NPASS Compound

Structure

CID243601 OpenBabel06191716042D 21 23 0 0 1 0 0 0 0 0999 V2000 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 20 5 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	286.23
Volume:	329.688
LogP:	5.502
LogD:	4.291
LogS:	-6.046
# Rotatable Bonds:	1
TPSA:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	1

MedChem Properties

QED Drug-Likeness Score:	0.739
Synthetic Accessibility Score:	3.619
Fsp3:	0.7
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.698
MDCK Permeability:	1.2480238183343317e-05
Pgp-inhibitor:	0.982
Pgp-substrate:	0.022
Human Intestinal Absorption (HIA):	0.013
20% Bioavailability (F20%):	0.994
30% Bioavailability (F30%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.197
Plasma Protein Binding (PPB):	96.11136627197266%
Volume Distribution (VD):	1.612
Pgp-substrate:	4.2096052169799805%

ADMET: Metabolism

CYP1A2-inhibitor:	0.162
CYP1A2-substrate:	0.837
CYP2C19-inhibitor:	0.412
CYP2C19-substrate:	0.937
CYP2C9-inhibitor:	0.341
CYP2C9-substrate:	0.864
CYP2D6-inhibitor:	0.202
CYP2D6-substrate:	0.448
CYP3A4-inhibitor:	0.262
CYP3A4-substrate:	0.716

ADMET: Excretion

Clearance (CL):	5.73
Half-life (T1/2):	0.045

ADMET: Toxicity

hERG Blockers:	0.076
Human Hepatotoxicity (H-HT):	0.086
Drug-inuced Liver Injury (DILI):	0.043
AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.375
Maximum Recommended Daily Dose:	0.97
Skin Sensitization:	0.179
Carcinogencity:	0.071
Eye Corrosion:	0.046
Eye Irritation:	0.866
Respiratory Toxicity:	0.841

Download Data

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

Natural Product: NPC243601

Natural Product ID:	NPC243601
*Common Name:**	(-)-8,11,13-Abietatrien-7Alpha-Ol
IUPAC Name:	(4aS,9R,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Synonyms:
Standard InCHIKey:	JMYBTVXXLMTVKS-WSTZPKSXSA-N
Standard InCHI:	InChI=1S/C20H30O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,17-18,21H,6,9-10,12H2,1-5H3/t17-,18+,20-/m1/s1
SMILES:	CC(C)c1ccc2c(c1)[C@@H](C[C@H]1C(C)(C)CCC[C@]21C)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL3799137
PubChem CID:	21764434
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids

*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
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/BF00579992]
NPO28641	Tubocapsicum anomalum	Species	Solanaceae	Eukaryota	stems, roots, and leaves	Da-Han Mountain, Kaohsiung, Taiwan	2004-OCT	PMID[17417907]
NPO28641	Tubocapsicum anomalum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17417907]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19829679]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20506820]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[21087019]
NPO14130	Phagnalon rupestre	Species	Asteraceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21469692]
NPO14130	Phagnalon rupestre	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21469692]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22314230]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23521110]
NPO29383	Abies holophylla	Species	Pinaceae	Eukaryota	trunk	n.a.	n.a.	PMID[24224862]
NPO28765	Miliusa balansae	Species	Annonaceae	Eukaryota	leaves	n.a.	n.a.	PMID[26238320]
NPO29383	Abies holophylla	Species	Pinaceae	Eukaryota	Trunk	n.a.	n.a.	PMID[26812172]
NPO28171	Anacyclus pyrethrum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29775308]
NPO29383	Abies holophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30063340]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28701	Salvia lanigera	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[8824952]
NPO27927	Alligator sinensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9287418]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834167]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO28830	Acronychia haplophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28464	Mentha sylvestris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28326	Uncaria longiflora	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23197	Juniperus oxycedrus	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28895	Pinus monticola	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28765	Miliusa balansae	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23197	Juniperus oxycedrus	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28464	Mentha sylvestris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28932	Myrrhis odorata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28830	Acronychia haplophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27988	Salvia pisidica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28895	Pinus monticola	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28326	Uncaria longiflora	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24010	Buglossoides arvensis	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28765	Miliusa balansae	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28830	Acronychia haplophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21547	Crinum giganteum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28213	Humicola grisea	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28545	Scymnorhinus lichia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28435	Solanum crinitum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28489	Euphrasia regelii	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28578	Uperoleia inundata	Species	Myobatrachidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19830	Chamonixia caespitosa	Species	Boletaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28196	Brachylaena perrieri	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28280	Cetraria komarovii	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21902	Thalictrum sachalinense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20157	Boykinia tellimoides	Species	Saxifragaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23029	Tetradenia riparia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24010	Buglossoides arvensis	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13434	Acremonium furcatum	Species	Plectosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28127	Ursinia speciosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23197	Juniperus oxycedrus	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28233	Diplotropis ferruginea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28414	Medicosma fareana	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17288	Piliostigma thonningii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28337	Pimpinella peregrina	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28464	Mentha sylvestris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27988	Salvia pisidica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28855	Salix petiolaris	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21769	Pterocarpus dalbergioides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27968	Phoma linga	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24144	Ophiomastix mixta	Species	Ophiocomidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28171	Anacyclus pyrethrum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28895	Pinus monticola	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27880	Mimusops laurifolia	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28384	Ascotricha chartarum	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28932	Myrrhis odorata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28701	Salvia lanigera	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29383	Abies holophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28739	Othonna macrophylla	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28065	Pentachondra pumila	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28112	Amauris niavius	Species	Nymphalidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28266	Phlomis ostrowskiana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28326	Uncaria longiflora	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28559	Julbernardia globifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28641	Tubocapsicum anomalum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14130	Phagnalon rupestre	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28145	Dendrodoris limbata	Species	Dendrodorididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28842	Oscillatoria raoi	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO22349	Cucumaria frondosa	Species	Cucumariidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28501	Hortonia angustifolia	Species	Monimiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23092	Ammodendron karelinii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28830	Acronychia haplophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28623	Phlox decussata	Species	Polemoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27927	Alligator sinensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28765	Miliusa balansae	Species	Annonaceae	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	4

Activity Type	# Activity
Cell Line	2
NON-MOLECULAR	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000.0	nM	PMID[496566]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	>	10000.0	nM	PMID[496566]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	10000.0	nM	PMID[496566]

☑ 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 NPC243601 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	263
0.1-0.2	1275
0.2-0.3	2447
0.3-0.4	8483
0.4-0.5	13494
0.5-0.6	12793
0.6-0.7	3404
0.7-0.8	425
0.8-0.85	69
0.85-0.9	33
0.9-0.95	3
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9798	High Similarity	NPC472979
0.9798	High Similarity	NPC27252
0.97	High Similarity	NPC149455
0.97	High Similarity	NPC64642
0.97	High Similarity	NPC472982
0.96	High Similarity	NPC472980
0.9394	High Similarity	NPC19856
0.9278	High Similarity	NPC324602
0.8981	High Similarity	NPC92
0.8981	High Similarity	NPC472862
0.8981	High Similarity	NPC469663
0.8922	High Similarity	NPC56168
0.8868	High Similarity	NPC471188
0.8807	High Similarity	NPC308311
0.8807	High Similarity	NPC38893
0.8807	High Similarity	NPC219112
0.8807	High Similarity	NPC477137
0.8763	High Similarity	NPC220596
0.8727	High Similarity	NPC477136
0.8716	High Similarity	NPC192948
0.8716	High Similarity	NPC147179
0.8716	High Similarity	NPC35797
0.8661	High Similarity	NPC183339
0.8661	High Similarity	NPC234337
0.8661	High Similarity	NPC133389
0.8649	High Similarity	NPC471671
0.8636	High Similarity	NPC308828
0.8624	High Similarity	NPC268160
0.8571	High Similarity	NPC469644
0.8559	High Similarity	NPC172219
0.8559	High Similarity	NPC304510
0.8519	High Similarity	NPC260323
0.8519	High Similarity	NPC471189
0.8519	High Similarity	NPC111108
0.8519	High Similarity	NPC176279
0.8509	High Similarity	NPC369
0.8509	High Similarity	NPC293831
0.8485	Intermediate Similarity	NPC128645
0.8482	Intermediate Similarity	NPC469609
0.8455	Intermediate Similarity	NPC195922
0.844	Intermediate Similarity	NPC228425
0.844	Intermediate Similarity	NPC250323
0.8435	Intermediate Similarity	NPC273336
0.8435	Intermediate Similarity	NPC182333
0.8426	Intermediate Similarity	NPC141782
0.8426	Intermediate Similarity	NPC133308
0.8362	Intermediate Similarity	NPC77691
0.8319	Intermediate Similarity	NPC48342
0.8319	Intermediate Similarity	NPC164649
0.8319	Intermediate Similarity	NPC154030
0.8304	Intermediate Similarity	NPC212891
0.8302	Intermediate Similarity	NPC471133
0.8302	Intermediate Similarity	NPC471186
0.8269	Intermediate Similarity	NPC469481
0.8269	Intermediate Similarity	NPC289117
0.8261	Intermediate Similarity	NPC328504
0.8257	Intermediate Similarity	NPC475002
0.8257	Intermediate Similarity	NPC13482
0.8257	Intermediate Similarity	NPC132720
0.8257	Intermediate Similarity	NPC95126
0.8247	Intermediate Similarity	NPC93843
0.8214	Intermediate Similarity	NPC469719
0.82	Intermediate Similarity	NPC79917
0.8198	Intermediate Similarity	NPC715
0.8182	Intermediate Similarity	NPC1793
0.8182	Intermediate Similarity	NPC322753
0.8182	Intermediate Similarity	NPC199567
0.8174	Intermediate Similarity	NPC260832
0.8174	Intermediate Similarity	NPC135467
0.8151	Intermediate Similarity	NPC5486
0.8151	Intermediate Similarity	NPC253681
0.8148	Intermediate Similarity	NPC151477
0.8142	Intermediate Similarity	NPC247858
0.8142	Intermediate Similarity	NPC105141
0.8142	Intermediate Similarity	NPC154511
0.8142	Intermediate Similarity	NPC474358
0.8142	Intermediate Similarity	NPC257540
0.8142	Intermediate Similarity	NPC137496
0.8142	Intermediate Similarity	NPC474387
0.8142	Intermediate Similarity	NPC471668
0.8142	Intermediate Similarity	NPC242764
0.8136	Intermediate Similarity	NPC181334
0.8131	Intermediate Similarity	NPC117115
0.812	Intermediate Similarity	NPC152946
0.812	Intermediate Similarity	NPC471794
0.8119	Intermediate Similarity	NPC314690
0.8108	Intermediate Similarity	NPC46940
0.8103	Intermediate Similarity	NPC472981
0.8073	Intermediate Similarity	NPC11554
0.8067	Intermediate Similarity	NPC4286
0.8067	Intermediate Similarity	NPC76119
0.8056	Intermediate Similarity	NPC142326
0.8056	Intermediate Similarity	NPC94751
0.8051	Intermediate Similarity	NPC307139
0.8051	Intermediate Similarity	NPC471187
0.8041	Intermediate Similarity	NPC304538
0.8037	Intermediate Similarity	NPC315794
0.8037	Intermediate Similarity	NPC472222
0.8037	Intermediate Similarity	NPC472221
0.8034	Intermediate Similarity	NPC142198
0.8034	Intermediate Similarity	NPC77569
0.8018	Intermediate Similarity	NPC95716
0.8018	Intermediate Similarity	NPC77772
0.8	Intermediate Similarity	NPC58865
0.7966	Intermediate Similarity	NPC71094
0.7966	Intermediate Similarity	NPC478058
0.7966	Intermediate Similarity	NPC11250
0.7965	Intermediate Similarity	NPC221275
0.7959	Intermediate Similarity	NPC474354
0.7938	Intermediate Similarity	NPC172984
0.7934	Intermediate Similarity	NPC471077
0.7931	Intermediate Similarity	NPC126002
0.7931	Intermediate Similarity	NPC93071
0.7931	Intermediate Similarity	NPC151197
0.7931	Intermediate Similarity	NPC476645
0.7917	Intermediate Similarity	NPC87985
0.7913	Intermediate Similarity	NPC16030
0.7913	Intermediate Similarity	NPC45794
0.7899	Intermediate Similarity	NPC198014
0.789	Intermediate Similarity	NPC21594
0.789	Intermediate Similarity	NPC271274
0.7881	Intermediate Similarity	NPC253627
0.7879	Intermediate Similarity	NPC474211
0.787	Intermediate Similarity	NPC238696
0.7863	Intermediate Similarity	NPC68339
0.7857	Intermediate Similarity	NPC168855
0.7857	Intermediate Similarity	NPC266937
0.7857	Intermediate Similarity	NPC470770
0.7851	Intermediate Similarity	NPC325294
0.7851	Intermediate Similarity	NPC321822
0.785	Intermediate Similarity	NPC51015
0.7845	Intermediate Similarity	NPC254233
0.7838	Intermediate Similarity	NPC314187
0.7835	Intermediate Similarity	NPC103326
0.7835	Intermediate Similarity	NPC87299
0.7835	Intermediate Similarity	NPC99394
0.7835	Intermediate Similarity	NPC329319
0.7826	Intermediate Similarity	NPC141001
0.7823	Intermediate Similarity	NPC476847
0.7815	Intermediate Similarity	NPC321402
0.7807	Intermediate Similarity	NPC471534
0.7797	Intermediate Similarity	NPC259703
0.7797	Intermediate Similarity	NPC32322
0.7788	Intermediate Similarity	NPC62867
0.7788	Intermediate Similarity	NPC177962
0.7788	Intermediate Similarity	NPC302371
0.7787	Intermediate Similarity	NPC186889
0.7778	Intermediate Similarity	NPC323074
0.7769	Intermediate Similarity	NPC124030
0.7769	Intermediate Similarity	NPC137750
0.7757	Intermediate Similarity	NPC211885
0.7757	Intermediate Similarity	NPC245927
0.7757	Intermediate Similarity	NPC225506
0.7748	Intermediate Similarity	NPC262365
0.7742	Intermediate Similarity	NPC196193
0.7732	Intermediate Similarity	NPC117180
0.7731	Intermediate Similarity	NPC162935
0.7731	Intermediate Similarity	NPC249340
0.7731	Intermediate Similarity	NPC475166
0.7719	Intermediate Similarity	NPC322239
0.7719	Intermediate Similarity	NPC317869
0.7719	Intermediate Similarity	NPC169616
0.7714	Intermediate Similarity	NPC21959
0.7712	Intermediate Similarity	NPC318581
0.7712	Intermediate Similarity	NPC325544
0.7712	Intermediate Similarity	NPC477037
0.7706	Intermediate Similarity	NPC475225
0.7705	Intermediate Similarity	NPC43000
0.7705	Intermediate Similarity	NPC100414
0.7699	Intermediate Similarity	NPC151537
0.7692	Intermediate Similarity	NPC206
0.7685	Intermediate Similarity	NPC252105
0.768	Intermediate Similarity	NPC312341
0.7672	Intermediate Similarity	NPC312105
0.7672	Intermediate Similarity	NPC470820
0.7667	Intermediate Similarity	NPC176208
0.7667	Intermediate Similarity	NPC121168
0.7664	Intermediate Similarity	NPC122005
0.7664	Intermediate Similarity	NPC299762
0.7664	Intermediate Similarity	NPC252821
0.7664	Intermediate Similarity	NPC33675
0.7658	Intermediate Similarity	NPC320439
0.7653	Intermediate Similarity	NPC283012
0.7653	Intermediate Similarity	NPC475199
0.7652	Intermediate Similarity	NPC186933
0.7647	Intermediate Similarity	NPC241001
0.7642	Intermediate Similarity	NPC108164
0.7642	Intermediate Similarity	NPC30491
0.7642	Intermediate Similarity	NPC262936
0.7632	Intermediate Similarity	NPC471179
0.7627	Intermediate Similarity	NPC42657
0.7623	Intermediate Similarity	NPC275576
0.7619	Intermediate Similarity	NPC85595
0.7619	Intermediate Similarity	NPC289769
0.7615	Intermediate Similarity	NPC235762
0.7615	Intermediate Similarity	NPC471228
0.7611	Intermediate Similarity	NPC296683
0.7611	Intermediate Similarity	NPC265513
0.7611	Intermediate Similarity	NPC44732
0.7607	Intermediate Similarity	NPC299180

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 NPC243601 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	886
0.2-0.3	1186
0.3-0.4	2945
0.4-0.5	2238
0.5-0.6	1264
0.6-0.7	322
0.7-0.8	43
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8824	High Similarity	NPD5700	Clinical (unspecified phase)
0.8532	High Similarity	NPD4869	Clinical (unspecified phase)
0.8319	Intermediate Similarity	NPD3091	Approved
0.8034	Intermediate Similarity	NPD3092	Approved
0.8017	Intermediate Similarity	NPD3095	Discontinued
0.7982	Intermediate Similarity	NPD2342	Discontinued
0.7845	Intermediate Similarity	NPD7741	Discontinued
0.7788	Intermediate Similarity	NPD7635	Approved
0.7769	Intermediate Similarity	NPD3094	Phase 2
0.7652	Intermediate Similarity	NPD5951	Approved
0.7563	Intermediate Similarity	NPD3019	Approved
0.7563	Intermediate Similarity	NPD4059	Approved
0.7563	Intermediate Similarity	NPD7725	Approved
0.7547	Intermediate Similarity	NPD1809	Phase 2
0.7542	Intermediate Similarity	NPD2227	Clinical (unspecified phase)
0.7524	Intermediate Similarity	NPD845	Approved
0.75	Intermediate Similarity	NPD3020	Approved
0.75	Intermediate Similarity	NPD5736	Approved
0.75	Intermediate Similarity	NPD2629	Approved
0.7477	Intermediate Similarity	NPD288	Approved
0.7453	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD4198	Discontinued
0.7417	Intermediate Similarity	NPD5126	Approved
0.7417	Intermediate Similarity	NPD2932	Approved
0.7417	Intermediate Similarity	NPD5125	Phase 3
0.7383	Intermediate Similarity	NPD844	Approved
0.7333	Intermediate Similarity	NPD1710	Approved
0.732	Intermediate Similarity	NPD9294	Approved
0.7273	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD6663	Approved
0.7244	Intermediate Similarity	NPD7008	Discontinued
0.7231	Intermediate Similarity	NPD4097	Suspended
0.7227	Intermediate Similarity	NPD6775	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2860	Approved
0.7222	Intermediate Similarity	NPD2859	Approved
0.7209	Intermediate Similarity	NPD3620	Phase 2
0.7209	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD4140	Approved
0.7193	Intermediate Similarity	NPD4095	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD4093	Discontinued
0.7177	Intermediate Similarity	NPD5327	Phase 3
0.7154	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD5735	Approved
0.7143	Intermediate Similarity	NPD4624	Approved
0.7131	Intermediate Similarity	NPD1751	Approved
0.7131	Intermediate Similarity	NPD2286	Discontinued
0.713	Intermediate Similarity	NPD6049	Phase 2
0.713	Intermediate Similarity	NPD2934	Approved
0.713	Intermediate Similarity	NPD2933	Approved
0.713	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD7742	Approved
0.7121	Intermediate Similarity	NPD7743	Approved
0.7119	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD1616	Discontinued
0.7109	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3023	Approved
0.7073	Intermediate Similarity	NPD3026	Approved
0.7069	Intermediate Similarity	NPD4750	Phase 3
0.7069	Intermediate Similarity	NPD3022	Approved
0.7069	Intermediate Similarity	NPD3021	Approved
0.7054	Intermediate Similarity	NPD4817	Approved
0.7054	Intermediate Similarity	NPD4719	Phase 2
0.7054	Intermediate Similarity	NPD4818	Approved
0.7049	Intermediate Similarity	NPD3024	Approved
0.7049	Intermediate Similarity	NPD3025	Approved
0.704	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD2605	Approved
0.7031	Intermediate Similarity	NPD2606	Approved
0.7009	Intermediate Similarity	NPD4025	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3317	Approved
0.6992	Remote Similarity	NPD4626	Approved
0.6992	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD4231	Approved
0.6991	Remote Similarity	NPD4229	Approved
0.6977	Remote Similarity	NPD5155	Approved
0.6977	Remote Similarity	NPD5156	Approved
0.697	Remote Similarity	NPD6353	Approved
0.6953	Remote Similarity	NPD3636	Approved
0.6953	Remote Similarity	NPD3635	Approved
0.6953	Remote Similarity	NPD3637	Approved
0.693	Remote Similarity	NPD3046	Approved
0.693	Remote Similarity	NPD3048	Approved
0.693	Remote Similarity	NPD3047	Approved
0.6923	Remote Similarity	NPD1792	Phase 2
0.6912	Remote Similarity	NPD3638	Discontinued
0.6899	Remote Similarity	NPD3595	Approved
0.6899	Remote Similarity	NPD3594	Approved
0.6875	Remote Similarity	NPD2195	Approved
0.6875	Remote Similarity	NPD2194	Approved
0.687	Remote Similarity	NPD7715	Approved
0.687	Remote Similarity	NPD7714	Approved
0.6855	Remote Similarity	NPD4589	Approved
0.6842	Remote Similarity	NPD4656	Approved
0.6842	Remote Similarity	NPD4658	Approved
0.6842	Remote Similarity	NPD3680	Approved
0.6842	Remote Similarity	NPD3682	Approved
0.6838	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD2106	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD4230	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD1088	Approved
0.6786	Remote Similarity	NPD9611	Approved
0.6786	Remote Similarity	NPD9609	Approved
0.6786	Remote Similarity	NPD9612	Approved
0.6783	Remote Similarity	NPD179	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD1237	Approved
0.6777	Remote Similarity	NPD497	Approved
0.6774	Remote Similarity	NPD5691	Approved
0.6772	Remote Similarity	NPD6025	Phase 1
0.6754	Remote Similarity	NPD854	Approved
0.6754	Remote Similarity	NPD855	Approved
0.6748	Remote Similarity	NPD7610	Discontinued
0.6741	Remote Similarity	NPD6587	Approved
0.6741	Remote Similarity	NPD6586	Approved
0.6739	Remote Similarity	NPD7003	Approved
0.6729	Remote Similarity	NPD1101	Approved
0.6726	Remote Similarity	NPD2066	Phase 3
0.6723	Remote Similarity	NPD4253	Approved
0.6723	Remote Similarity	NPD4254	Approved
0.672	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD1283	Approved
0.6718	Remote Similarity	NPD4625	Phase 3
0.6696	Remote Similarity	NPD3681	Approved
0.6696	Remote Similarity	NPD3683	Approved
0.6694	Remote Similarity	NPD495	Approved
0.6694	Remote Similarity	NPD2234	Approved
0.6694	Remote Similarity	NPD5304	Approved
0.6694	Remote Similarity	NPD498	Approved
0.6694	Remote Similarity	NPD5303	Approved
0.6694	Remote Similarity	NPD2229	Approved
0.6694	Remote Similarity	NPD2228	Approved
0.6694	Remote Similarity	NPD496	Approved
0.6694	Remote Similarity	NPD6010	Discontinued
0.6692	Remote Similarity	NPD4060	Phase 1
0.6667	Remote Similarity	NPD2549	Approved
0.6667	Remote Similarity	NPD2558	Approved
0.6667	Remote Similarity	NPD2552	Approved
0.6667	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3772	Phase 3
0.6667	Remote Similarity	NPD2555	Approved
0.6667	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2553	Approved
0.6667	Remote Similarity	NPD4814	Discontinued
0.6667	Remote Similarity	NPD1445	Approved
0.6667	Remote Similarity	NPD2550	Approved
0.6667	Remote Similarity	NPD1444	Approved
0.6643	Remote Similarity	NPD7236	Approved
0.6642	Remote Similarity	NPD7430	Approved
0.6642	Remote Similarity	NPD2174	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD7431	Approved
0.664	Remote Similarity	NPD1651	Approved
0.6637	Remote Similarity	NPD9495	Approved
0.6614	Remote Similarity	NPD1201	Approved
0.6612	Remote Similarity	NPD7094	Approved
0.6612	Remote Similarity	NPD6858	Approved
0.6609	Remote Similarity	NPD4189	Approved
0.6609	Remote Similarity	NPD940	Approved
0.6609	Remote Similarity	NPD4188	Approved
0.6609	Remote Similarity	NPD846	Approved
0.6606	Remote Similarity	NPD1089	Approved
0.6606	Remote Similarity	NPD1090	Approved
0.6606	Remote Similarity	NPD1086	Approved
0.6604	Remote Similarity	NPD111	Approved
0.6604	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD6696	Suspended
0.6585	Remote Similarity	NPD7157	Approved
0.6577	Remote Similarity	NPD3718	Approved
0.6577	Remote Similarity	NPD3719	Approved
0.6571	Remote Similarity	NPD3971	Phase 1
0.6567	Remote Similarity	NPD2238	Phase 2
0.6565	Remote Similarity	NPD2861	Phase 2
0.6562	Remote Similarity	NPD2232	Approved
0.6562	Remote Similarity	NPD2233	Approved
0.6562	Remote Similarity	NPD2230	Approved
0.656	Remote Similarity	NPD7330	Discontinued
0.656	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD4717	Approved
0.6555	Remote Similarity	NPD4720	Approved
0.6555	Remote Similarity	NPD4718	Approved
0.6552	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD1930	Approved
0.6552	Remote Similarity	NPD6647	Phase 2
0.6552	Remote Similarity	NPD1929	Approved
0.6552	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD3495	Discontinued
0.6549	Remote Similarity	NPD3645	Discontinued
0.6547	Remote Similarity	NPD6674	Discontinued
0.6544	Remote Similarity	NPD41	Approved
0.6544	Remote Similarity	NPD5886	Approved
0.6544	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD4339	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