NPASS Compound

Structure

CID108276 OpenBabel06191715462D 46 52 0 0 1 0 0 0 0 0999 V2000 -2.7255 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0149 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -1.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 -2.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -0.6492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2701 -1.5422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4297 -0.3022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4817 -1.1524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9267 -2.5076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7133 -2.1247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6038 -1.6105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8535 -2.0048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9748 -1.2415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1778 -0.7512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7863 -0.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6511 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -1.9945 0.0000 C 0 0 2 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 -1.8368 -0.7074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4235 -1.9222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4905 -2.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -3.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 -1.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 -1.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 0.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 -1.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 0.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -1.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 0.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -1.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -2.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 17 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 31 1 0 0 0 0 15 35 1 0 0 0 0 16 41 1 0 0 0 0 17 36 2 0 0 0 0 17 46 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 6 0 0 0 20 31 1 6 0 0 0 20 37 1 0 0 0 0 21 33 1 6 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 34 1 6 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 6 0 0 0 24 25 1 0 0 0 0 24 43 1 1 0 0 0 25 31 1 6 0 0 0 25 33 1 0 0 0 0 26 33 1 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 1 0 0 0 27 38 1 0 0 0 0 28 32 1 6 0 0 0 28 45 1 0 0 0 0 29 32 1 6 0 0 0 29 44 1 0 0 0 0 30 39 2 0 0 0 0 30 45 1 0 0 0 0 31 16 1 1 0 0 0 32 40 1 6 0 0 0 34 46 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	645.31
Volume:	631.232
LogP:	1.413
LogD:	1.434
LogS:	-3.762
# Rotatable Bonds:	11
TPSA:	153.45
# H-Bond Aceptor:	12
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	12

MedChem Properties

QED Drug-Likeness Score:	0.323
Synthetic Accessibility Score:	7.257
Fsp3:	0.765
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.438
MDCK Permeability:	8.738929318496957e-05
Pgp-inhibitor:	0.996
Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.764
20% Bioavailability (F20%):	0.108
30% Bioavailability (F30%):	0.681

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.063
Plasma Protein Binding (PPB):	20.22311782836914%
Volume Distribution (VD):	0.833
Pgp-substrate:	55.576026916503906%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007
CYP1A2-substrate:	0.432
CYP2C19-inhibitor:	0.003
CYP2C19-substrate:	0.497
CYP2C9-inhibitor:	0.003
CYP2C9-substrate:	0.01
CYP2D6-inhibitor:	0.077
CYP2D6-substrate:	0.136
CYP3A4-inhibitor:	0.246
CYP3A4-substrate:	0.318

ADMET: Excretion

Clearance (CL):	3.465
Half-life (T1/2):	0.558

ADMET: Toxicity

hERG Blockers:	0.847
Human Hepatotoxicity (H-HT):	0.984
Drug-inuced Liver Injury (DILI):	0.363
AMES Toxicity:	0.059
Rat Oral Acute Toxicity:	0.536
Maximum Recommended Daily Dose:	0.465
Skin Sensitization:	0.152
Carcinogencity:	0.007
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.956

Download Data

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

Natural Product: NPC108276

Natural Product ID:	NPC108276
*Common Name:**	XFSBVAOIAHNAPC-XTHSEXKGSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	XFSBVAOIAHNAPC-XTHSEXKGSA-N
Standard InCHI:	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
SMILES:	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1979562
PubChem CID:	245005
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0003788] Aconitane-type diterpenoid alkaloids

*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
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	tuber	n.a.	PMID[12913245]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1293938]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16181762]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[18044843]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[22223386]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	Lateral roots	n.a.	n.a.	PMID[22607495]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[22628040]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[22907155]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[23225552]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23707213]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[23707213]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[24170571]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24170571]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24190290]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[24190290]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24793215]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[27761113]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Europe PMC[300080]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	Europe PMC[300080]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30892884]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4893	Aconitum ciliare	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14688	Aconitum triphyllum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8847	Aconitum kusnezoffii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	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
GI50	56
Others	7
Potency	3

Activity Type	# Activity
Cell Line	56
Organism	7
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	10000.0	nM	PMID[569795]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	31117.16	nM	PMID[569795]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[569795]
NPT2	Others	Unspecified		Potency	n.a.	4771.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	3981.1	nM	PMID[569796]
NPT2	Others	Unspecified		Potency	n.a.	39810.7	nM	PMID[569796]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	7.77	%	PMID[569797]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	3.92	%	PMID[569797]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	6.99	%	PMID[569797]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	12.16	%	PMID[569797]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	-8.01	%	PMID[569797]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-9.39	%	PMID[569797]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	-0.67	%	PMID[569797]

☑ 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 NPC108276 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	282
0.1-0.2	1154
0.2-0.3	2666
0.3-0.4	6790
0.4-0.5	15663
0.5-0.6	13702
0.6-0.7	1983
0.7-0.8	407
0.8-0.85	10
0.85-0.9	6
0.9-0.95	7
0.95-1	27

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC163578
0.9941	High Similarity	NPC40539
0.9826	High Similarity	NPC124690
0.9826	High Similarity	NPC166521
0.9826	High Similarity	NPC205
0.9826	High Similarity	NPC184195
0.9826	High Similarity	NPC172769
0.9826	High Similarity	NPC281470
0.9239	High Similarity	NPC94687
0.9239	High Similarity	NPC106840
0.9239	High Similarity	NPC476495
0.9185	High Similarity	NPC326895
0.9086	High Similarity	NPC476496
0.8477	Intermediate Similarity	NPC223590
0.8434	Intermediate Similarity	NPC140311
0.8376	Intermediate Similarity	NPC473837
0.835	Intermediate Similarity	NPC106593
0.8308	Intermediate Similarity	NPC473667
0.8116	Intermediate Similarity	NPC473486
0.8116	Intermediate Similarity	NPC475316
0.8068	Intermediate Similarity	NPC470631
0.8068	Intermediate Similarity	NPC473781
0.8068	Intermediate Similarity	NPC35390
0.7959	Intermediate Similarity	NPC476500
0.7765	Intermediate Similarity	NPC476750
0.7753	Intermediate Similarity	NPC318447
0.7753	Intermediate Similarity	NPC322048
0.7746	Intermediate Similarity	NPC478263
0.7709	Intermediate Similarity	NPC476784
0.7697	Intermediate Similarity	NPC326235
0.7697	Intermediate Similarity	NPC323001
0.7688	Intermediate Similarity	NPC478264
0.7684	Intermediate Similarity	NPC471135
0.768	Intermediate Similarity	NPC478124
0.768	Intermediate Similarity	NPC253738
0.7667	Intermediate Similarity	NPC309991
0.7667	Intermediate Similarity	NPC326328
0.7667	Intermediate Similarity	NPC323356
0.7667	Intermediate Similarity	NPC471138
0.765	Intermediate Similarity	NPC473557
0.765	Intermediate Similarity	NPC473468
0.765	Intermediate Similarity	NPC30171
0.765	Intermediate Similarity	NPC475567
0.7644	Intermediate Similarity	NPC312393
0.7614	Intermediate Similarity	NPC476173
0.7611	Intermediate Similarity	NPC319404
0.7609	Intermediate Similarity	NPC475531
0.7609	Intermediate Similarity	NPC475175
0.7609	Intermediate Similarity	NPC475198
0.76	Intermediate Similarity	NPC327031
0.7598	Intermediate Similarity	NPC475638
0.7598	Intermediate Similarity	NPC475548
0.7598	Intermediate Similarity	NPC290683
0.7586	Intermediate Similarity	NPC177940
0.7586	Intermediate Similarity	NPC70403
0.7586	Intermediate Similarity	NPC471104
0.7586	Intermediate Similarity	NPC171525
0.7586	Intermediate Similarity	NPC470157
0.7586	Intermediate Similarity	NPC472572
0.7586	Intermediate Similarity	NPC174982
0.7586	Intermediate Similarity	NPC470159
0.7586	Intermediate Similarity	NPC29704
0.7586	Intermediate Similarity	NPC96903
0.7586	Intermediate Similarity	NPC184817
0.7586	Intermediate Similarity	NPC472568
0.7586	Intermediate Similarity	NPC472575
0.7586	Intermediate Similarity	NPC476973
0.7586	Intermediate Similarity	NPC200471
0.7586	Intermediate Similarity	NPC472571
0.7586	Intermediate Similarity	NPC473088
0.7586	Intermediate Similarity	NPC469349
0.7586	Intermediate Similarity	NPC158663
0.7558	Intermediate Similarity	NPC87448
0.7558	Intermediate Similarity	NPC41481
0.7558	Intermediate Similarity	NPC97947
0.7558	Intermediate Similarity	NPC16912
0.7558	Intermediate Similarity	NPC118080
0.7558	Intermediate Similarity	NPC472576
0.7558	Intermediate Similarity	NPC27377
0.7558	Intermediate Similarity	NPC291599
0.7557	Intermediate Similarity	NPC471101
0.7557	Intermediate Similarity	NPC266265
0.7557	Intermediate Similarity	NPC270590
0.7557	Intermediate Similarity	NPC92293
0.7557	Intermediate Similarity	NPC301556
0.7557	Intermediate Similarity	NPC76103
0.7554	Intermediate Similarity	NPC477491
0.7554	Intermediate Similarity	NPC476749
0.7543	Intermediate Similarity	NPC473602
0.7543	Intermediate Similarity	NPC474935
0.7541	Intermediate Similarity	NPC478125
0.7529	Intermediate Similarity	NPC472569
0.7529	Intermediate Similarity	NPC70716
0.7529	Intermediate Similarity	NPC125106
0.7529	Intermediate Similarity	NPC95810
0.7529	Intermediate Similarity	NPC475759
0.7529	Intermediate Similarity	NPC476974
0.7529	Intermediate Similarity	NPC163719
0.7529	Intermediate Similarity	NPC472573
0.7529	Intermediate Similarity	NPC472570
0.7529	Intermediate Similarity	NPC57628
0.7529	Intermediate Similarity	NPC241951
0.7529	Intermediate Similarity	NPC188865
0.7529	Intermediate Similarity	NPC470152
0.7529	Intermediate Similarity	NPC475122
0.7529	Intermediate Similarity	NPC95265
0.7529	Intermediate Similarity	NPC25768
0.7529	Intermediate Similarity	NPC11685
0.7528	Intermediate Similarity	NPC472548
0.7514	Intermediate Similarity	NPC34012
0.75	Intermediate Similarity	NPC275592
0.75	Intermediate Similarity	NPC90614
0.75	Intermediate Similarity	NPC97667
0.75	Intermediate Similarity	NPC281717
0.75	Intermediate Similarity	NPC100913
0.75	Intermediate Similarity	NPC171207
0.75	Intermediate Similarity	NPC472547
0.75	Intermediate Similarity	NPC203005
0.75	Intermediate Similarity	NPC70344
0.7486	Intermediate Similarity	NPC472556
0.7472	Intermediate Similarity	NPC96308
0.7471	Intermediate Similarity	NPC163087
0.7462	Intermediate Similarity	NPC36607
0.7461	Intermediate Similarity	NPC327699
0.7458	Intermediate Similarity	NPC476975
0.7457	Intermediate Similarity	NPC224491
0.7444	Intermediate Similarity	NPC473632
0.7444	Intermediate Similarity	NPC472549
0.7444	Intermediate Similarity	NPC473611
0.7444	Intermediate Similarity	NPC469730
0.7444	Intermediate Similarity	NPC132599
0.7443	Intermediate Similarity	NPC240115
0.7433	Intermediate Similarity	NPC477488
0.743	Intermediate Similarity	NPC477905
0.7429	Intermediate Similarity	NPC34943
0.7416	Intermediate Similarity	NPC470245
0.7416	Intermediate Similarity	NPC473214
0.7401	Intermediate Similarity	NPC473760
0.7389	Intermediate Similarity	NPC472658
0.7389	Intermediate Similarity	NPC472657
0.7384	Intermediate Similarity	NPC39549
0.7374	Intermediate Similarity	NPC478123
0.7374	Intermediate Similarity	NPC62792
0.7374	Intermediate Similarity	NPC470153
0.736	Intermediate Similarity	NPC473215
0.7348	Intermediate Similarity	NPC34066
0.7345	Intermediate Similarity	NPC209592
0.7345	Intermediate Similarity	NPC48599
0.7345	Intermediate Similarity	NPC20255
0.7337	Intermediate Similarity	NPC476077
0.7333	Intermediate Similarity	NPC471623
0.733	Intermediate Similarity	NPC38696
0.7326	Intermediate Similarity	NPC472545
0.7326	Intermediate Similarity	NPC472551
0.7318	Intermediate Similarity	NPC31829
0.7318	Intermediate Similarity	NPC475561
0.7318	Intermediate Similarity	NPC475417
0.7314	Intermediate Similarity	NPC472546
0.7314	Intermediate Similarity	NPC192658
0.7314	Intermediate Similarity	NPC475135
0.7299	Intermediate Similarity	NPC43241
0.7299	Intermediate Similarity	NPC473085
0.7299	Intermediate Similarity	NPC473758
0.7299	Intermediate Similarity	NPC48017
0.7299	Intermediate Similarity	NPC4341
0.7299	Intermediate Similarity	NPC184747
0.7299	Intermediate Similarity	NPC476094
0.7299	Intermediate Similarity	NPC200592
0.7299	Intermediate Similarity	NPC473060
0.7299	Intermediate Similarity	NPC473613
0.7299	Intermediate Similarity	NPC473112
0.7299	Intermediate Similarity	NPC147880
0.7299	Intermediate Similarity	NPC473109
0.7299	Intermediate Similarity	NPC211137
0.7299	Intermediate Similarity	NPC473081
0.7297	Intermediate Similarity	NPC472574
0.7296	Intermediate Similarity	NPC206211
0.7296	Intermediate Similarity	NPC306001
0.7296	Intermediate Similarity	NPC473400
0.7296	Intermediate Similarity	NPC324251
0.7296	Intermediate Similarity	NPC275170
0.7296	Intermediate Similarity	NPC475336
0.7296	Intermediate Similarity	NPC471754
0.7296	Intermediate Similarity	NPC317882
0.7296	Intermediate Similarity	NPC471629
0.7296	Intermediate Similarity	NPC473300
0.7296	Intermediate Similarity	NPC453583
0.7288	Intermediate Similarity	NPC125882
0.7288	Intermediate Similarity	NPC92867
0.7288	Intermediate Similarity	NPC311825
0.7287	Intermediate Similarity	NPC40138
0.7283	Intermediate Similarity	NPC477623
0.7278	Intermediate Similarity	NPC298072
0.7273	Intermediate Similarity	NPC324769
0.7273	Intermediate Similarity	NPC91703
0.7273	Intermediate Similarity	NPC177340
0.7273	Intermediate Similarity	NPC246480
0.7273	Intermediate Similarity	NPC270498
0.7273	Intermediate Similarity	NPC147217
0.7273	Intermediate Similarity	NPC475429

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 NPC108276 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	592
0.2-0.3	1221
0.3-0.4	2658
0.4-0.5	3188
0.5-0.6	1090
0.6-0.7	210
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8817	High Similarity	NPD7497	Discontinued
0.7634	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD8361	Approved
0.7333	Intermediate Similarity	NPD8360	Approved
0.7333	Intermediate Similarity	NPD8435	Approved
0.7306	Intermediate Similarity	NPD8407	Phase 2
0.724	Intermediate Similarity	NPD8368	Discontinued
0.7231	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD7799	Discontinued
0.72	Intermediate Similarity	NPD8485	Approved
0.7102	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD7236	Approved
0.7094	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD7239	Suspended
0.7079	Intermediate Similarity	NPD7488	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD7907	Approved
0.6865	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.686	Remote Similarity	NPD3057	Approved
0.685	Remote Similarity	NPD7906	Approved
0.6845	Remote Similarity	NPD4107	Approved
0.6831	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7312	Approved
0.6818	Remote Similarity	NPD7311	Approved
0.6818	Remote Similarity	NPD7313	Approved
0.6818	Remote Similarity	NPD7310	Approved
0.6804	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7715	Approved
0.68	Remote Similarity	NPD7714	Approved
0.6794	Remote Similarity	NPD8320	Phase 1
0.6794	Remote Similarity	NPD8319	Approved
0.6791	Remote Similarity	NPD7047	Phase 3
0.6784	Remote Similarity	NPD7309	Approved
0.678	Remote Similarity	NPD2975	Approved
0.678	Remote Similarity	NPD2973	Approved
0.678	Remote Similarity	NPD2974	Approved
0.6779	Remote Similarity	NPD3533	Approved
0.6779	Remote Similarity	NPD2972	Approved
0.6774	Remote Similarity	NPD4665	Approved
0.6774	Remote Similarity	NPD4111	Phase 1
0.6763	Remote Similarity	NPD4580	Approved
0.6758	Remote Similarity	NPD6997	Phase 2
0.6753	Remote Similarity	NPD4481	Phase 3
0.6742	Remote Similarity	NPD2569	Approved
0.6742	Remote Similarity	NPD2567	Approved
0.6736	Remote Similarity	NPD3051	Approved
0.6731	Remote Similarity	NPD4482	Phase 3
0.6731	Remote Similarity	NPD2494	Approved
0.6731	Remote Similarity	NPD2493	Approved
0.6729	Remote Similarity	NPD8462	Phase 1
0.6716	Remote Similarity	NPD4663	Approved
0.6714	Remote Similarity	NPD4582	Approved
0.6714	Remote Similarity	NPD4583	Approved
0.6705	Remote Similarity	NPD7713	Phase 3
0.6701	Remote Similarity	NPD2970	Approved
0.6701	Remote Similarity	NPD2969	Approved
0.6699	Remote Similarity	NPD2491	Approved
0.6698	Remote Similarity	NPD7701	Phase 2
0.6683	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD5676	Approved
0.6667	Remote Similarity	NPD4002	Approved
0.6667	Remote Similarity	NPD4004	Approved
0.6651	Remote Similarity	NPD3452	Approved
0.6651	Remote Similarity	NPD3450	Approved
0.6649	Remote Similarity	NPD7057	Phase 3
0.6649	Remote Similarity	NPD7058	Phase 2
0.6619	Remote Similarity	NPD3448	Approved
0.6618	Remote Similarity	NPD2488	Approved
0.6618	Remote Similarity	NPD2490	Approved
0.6612	Remote Similarity	NPD2575	Approved
0.6606	Remote Similarity	NPD8404	Phase 2
0.6582	Remote Similarity	NPD2489	Approved
0.6582	Remote Similarity	NPD27	Approved
0.6567	Remote Similarity	NPD2971	Approved
0.6567	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD2968	Approved
0.6567	Remote Similarity	NPD4578	Approved
0.6567	Remote Similarity	NPD4577	Approved
0.6552	Remote Similarity	NPD8150	Discontinued
0.655	Remote Similarity	NPD5039	Approved
0.6526	Remote Similarity	NPD7999	Approved
0.6513	Remote Similarity	NPD8127	Discontinued
0.6507	Remote Similarity	NPD7700	Phase 2
0.6507	Remote Similarity	NPD7699	Phase 2
0.6502	Remote Similarity	NPD5036	Approved
0.648	Remote Similarity	NPD6311	Approved
0.648	Remote Similarity	NPD6309	Approved
0.648	Remote Similarity	NPD6310	Approved
0.6476	Remote Similarity	NPD8285	Discontinued
0.6476	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD6212	Phase 3
0.6473	Remote Similarity	NPD6213	Phase 3
0.6473	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD5038	Approved
0.6471	Remote Similarity	NPD5037	Approved
0.645	Remote Similarity	NPD4956	Approved
0.6442	Remote Similarity	NPD6534	Approved
0.6442	Remote Similarity	NPD6535	Approved
0.6441	Remote Similarity	NPD2613	Approved
0.6438	Remote Similarity	NPD7930	Approved
0.6436	Remote Similarity	NPD7962	Phase 2
0.6422	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD7048	Phase 3
0.6406	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7874	Approved
0.64	Remote Similarity	NPD5667	Approved
0.6396	Remote Similarity	NPD7315	Approved
0.639	Remote Similarity	NPD8434	Phase 2
0.6389	Remote Similarity	NPD5121	Approved
0.6389	Remote Similarity	NPD5119	Approved
0.6389	Remote Similarity	NPD5120	Approved
0.6385	Remote Similarity	NPD5005	Approved
0.6385	Remote Similarity	NPD5006	Approved
0.638	Remote Similarity	NPD5980	Discovery
0.6377	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2625	Approved
0.6364	Remote Similarity	NPD2159	Approved
0.6364	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2628	Approved
0.6364	Remote Similarity	NPD2160	Approved
0.6364	Remote Similarity	NPD2627	Approved
0.6364	Remote Similarity	NPD2626	Approved
0.6355	Remote Similarity	NPD7549	Discontinued
0.6354	Remote Similarity	NPD6386	Approved
0.6354	Remote Similarity	NPD6385	Approved
0.6351	Remote Similarity	NPD4420	Approved
0.6348	Remote Similarity	NPD4617	Approved
0.6348	Remote Similarity	NPD5201	Approved
0.6348	Remote Similarity	NPD4620	Approved
0.6348	Remote Similarity	NPD5203	Approved
0.6348	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD5157	Phase 1
0.6343	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD5159	Phase 2
0.6333	Remote Similarity	NPD3087	Approved
0.6333	Remote Similarity	NPD4745	Approved
0.6333	Remote Similarity	NPD2573	Approved
0.6333	Remote Similarity	NPD3615	Approved
0.6333	Remote Similarity	NPD2566	Approved
0.6333	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD3616	Approved
0.6333	Remote Similarity	NPD4746	Phase 3
0.6333	Remote Similarity	NPD3090	Approved
0.6333	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD2574	Discontinued
0.6333	Remote Similarity	NPD3088	Approved
0.6333	Remote Similarity	NPD3089	Approved
0.6333	Remote Similarity	NPD2570	Approved
0.6333	Remote Similarity	NPD2571	Approved
0.6333	Remote Similarity	NPD3614	Approved
0.6332	Remote Similarity	NPD2898	Approved
0.6328	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6326	Remote Similarity	NPD4040	Phase 1
0.6319	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.631	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD6823	Phase 2
0.6305	Remote Similarity	NPD7685	Pre-registration
0.6305	Remote Similarity	NPD5030	Phase 2
0.6305	Remote Similarity	NPD7039	Approved
0.6305	Remote Similarity	NPD7038	Approved
0.6301	Remote Similarity	NPD7783	Phase 2
0.6301	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD7801	Approved
0.63	Remote Similarity	NPD5033	Approved
0.6296	Remote Similarity	NPD8161	Suspended
0.6293	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD6779	Approved
0.6291	Remote Similarity	NPD6777	Approved
0.6291	Remote Similarity	NPD6780	Approved
0.6291	Remote Similarity	NPD6781	Approved
0.6291	Remote Similarity	NPD6782	Approved
0.6291	Remote Similarity	NPD6778	Approved
0.6291	Remote Similarity	NPD6776	Approved
0.6279	Remote Similarity	NPD7696	Phase 3
0.6279	Remote Similarity	NPD7698	Approved
0.6279	Remote Similarity	NPD7697	Approved
0.6278	Remote Similarity	NPD4621	Approved
0.6278	Remote Similarity	NPD4619	Approved
0.6275	Remote Similarity	NPD5034	Approved
0.6275	Remote Similarity	NPD5026	Approved
0.6275	Remote Similarity	NPD4954	Approved
0.6275	Remote Similarity	NPD4955	Approved
0.6275	Remote Similarity	NPD36	Approved
0.6275	Remote Similarity	NPD5028	Approved
0.6272	Remote Similarity	NPD8059	Phase 3
0.6272	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD6677	Suspended
0.6268	Remote Similarity	NPD7296	Approved
0.6264	Remote Similarity	NPD4685	Phase 3
0.6264	Remote Similarity	NPD4684	Phase 3
0.6264	Remote Similarity	NPD4686	Approved
0.6263	Remote Similarity	NPD6273	Approved
0.625	Remote Similarity	NPD7870	Phase 2
0.625	Remote Similarity	NPD6836	Approved
0.625	Remote Similarity	NPD7871	Phase 2
0.6244	Remote Similarity	NPD7565	Approved
0.6244	Remote Similarity	NPD5035	Approved

Bioactivity similarity: Similar Natural Products in NPASS

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

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data