NPASS Compound

Structure

CID273410 OpenBabel06191716082D 33 36 0 0 1 0 0 0 0 0999 V2000 4.6076 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 2.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 2.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 1.4209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8207 1.4209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4622 -1.4215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6415 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1026 -1.4214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2824 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 -0.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8207 -0.4738 0.0000 C 0 0 1 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 0.8208 2.3676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8207 2.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 3.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 30 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 20 25 1 0 0 0 0 20 30 1 1 0 0 0 21 25 1 0 0 0 0 21 31 1 1 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 27 1 1 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 1 0 0 0 25 29 1 6 0 0 0 27 5 1 1 0 0 0 28 29 1 6 0 0 0 29 7 1 6 0 0 0 30 8 1 6 0 0 0 30 33 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	460.39
Volume:	516.944
LogP:	6.043
LogD:	5.185
LogS:	-4.903
# Rotatable Bonds:	4
TPSA:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.42
Synthetic Accessibility Score:	4.84
Fsp3:	0.933
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
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:	-4.846
MDCK Permeability:	3.105668292846531e-05
Pgp-inhibitor:	0.797
Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.875
30% Bioavailability (F30%):	0.836

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.094
Plasma Protein Binding (PPB):	93.84996795654297%
Volume Distribution (VD):	1.014
Pgp-substrate:	3.058727979660034%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022
CYP1A2-substrate:	0.176
CYP2C19-inhibitor:	0.062
CYP2C19-substrate:	0.924
CYP2C9-inhibitor:	0.198
CYP2C9-substrate:	0.498
CYP2D6-inhibitor:	0.009
CYP2D6-substrate:	0.183
CYP3A4-inhibitor:	0.36
CYP3A4-substrate:	0.284

ADMET: Excretion

Clearance (CL):	5.172
Half-life (T1/2):	0.14

ADMET: Toxicity

hERG Blockers:	0.063
Human Hepatotoxicity (H-HT):	0.388
Drug-inuced Liver Injury (DILI):	0.01
AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.176
Maximum Recommended Daily Dose:	0.878
Skin Sensitization:	0.834
Carcinogencity:	0.01
Eye Corrosion:	0.39
Eye Irritation:	0.423
Respiratory Toxicity:	0.942

Download Data

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

Natural Product: NPC273410

Natural Product ID:	NPC273410
*Common Name:**	(20S)-Protopanaxadiol
IUPAC Name:	(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Synonyms:	20(S)-Protopanaxadiol
Standard InCHIKey:	PYXFVCFISTUSOO-HKUCOEKDSA-N
Standard InCHI:	InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
SMILES:	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL375563
PubChem CID:	11213350
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

*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
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10075755]
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11000019]
NPO11248	Tachigalia paniculata	n.a.	n.a.	n.a.	leaves	n.a.	n.a.	PMID[12444671]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[12880307]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Stems	n.a.	n.a.	PMID[17663584]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Roots	n.a.	n.a.	PMID[18186611]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	Stems	n.a.	n.a.	PMID[20104880]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2026709]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22342101]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	leaves and stems	n.a.	n.a.	PMID[25442304]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[25895106]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Steamed Roots	n.a.	n.a.	PMID[26200131]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO918	Dahlia pinnata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11990	Coleostephus myconis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO918	Dahlia pinnata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11990	Coleostephus myconis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11990	Coleostephus myconis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11248	Tachigalia paniculata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO11642	Dacrydium cupressinum	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7998	Senecio paludaffinis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22666	Haematococcus lacustris	Species	Haematococcaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5189	Glycine tomentella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13166	Nicotiana undulata	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12001	Saccharomyces pastori	Species	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12684	Trigonella grandiflora	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO918	Dahlia pinnata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21854	Pterocladiella tenuis	Species	Gelidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13568	Hypoxylon rubiginosum	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO731	Panax schinseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11990	Coleostephus myconis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18805	Tripolium pannonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11488	Alstonia muelleriana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14354	Artemisia cina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4305	Pertusaria wulfenii	Species	Pertusariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14255	Streptomyces flocculus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12934	Gynostemma pentaphyllum	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16506	Synotis alata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19635	Coreopsis nodosa	Species	Asteraceae	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
EC50	1
IC50	17
MIC	6
Others	35

Activity Type	# Activity
Cell Line	23
Individual Protein	8
NON-MOLECULAR	2
Organism	15
Others	7
SINGLE PROTEIN	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1664	Individual Protein	Squalene synthetase	Rattus norvegicus	Inhibition	=	20.0	%	PMID[516732]
NPT3065	Individual Protein	Acyl coenzyme A:cholesterol acyltransferase 1	Rattus norvegicus	IC50	=	30000.0	nM	PMID[516733]
NPT5637	Cell Line	SF-188	Homo sapiens	Activity	=	42.67	%	PMID[516734]
NPT1535	Cell Line	U-87 MG	Homo sapiens	Activity	=	51.01	%	PMID[516734]
NPT5637	Cell Line	SF-188	Homo sapiens	Activity	=	30.46	%	PMID[516734]
NPT5637	Cell Line	SF-188	Homo sapiens	Activity	=	36.0	%	PMID[516734]
NPT5637	Cell Line	SF-188	Homo sapiens	Activity	=	16.5	%	PMID[516734]
NPT5637	Cell Line	SF-188	Homo sapiens	Activity	=	89.4	%	PMID[516734]
NPT737	Cell Line	HUVEC	Homo sapiens	Activity	=	16.5	%	PMID[516735]
NPT737	Cell Line	HUVEC	Homo sapiens	EC50	=	2.16	ug.mL-1	PMID[516735]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6620.0	nM	PMID[516736]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	39420.0	nM	PMID[516736]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	60410.0	nM	PMID[516736]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	49160.0	nM	PMID[516736]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	99890.0	nM	PMID[516736]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	27060.0	nM	PMID[516736]
NPT857	Cell Line	LLC-PK1	Sus scrofa	Activity	=	62.6	%	PMID[516737]
NPT857	Cell Line	LLC-PK1	Sus scrofa	Activity	=	72.6	%	PMID[516737]
NPT857	Cell Line	LLC-PK1	Sus scrofa	Activity	=	62.2	%	PMID[516737]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	99890.0	nM	PMID[516738]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	23600.0	nM	PMID[516739]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	8.18	%	PMID[516742]
NPT857	Cell Line	LLC-PK1	Sus scrofa	IC50	=	36700.0	nM	PMID[516742]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	5900.0	nM	PMID[516742]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	45670.0	nM	PMID[516745]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	15530.0	nM	PMID[516745]
NPT5109	Individual Protein	Creatine kinase M	Homo sapiens	Activity	=	29.6	%	PMID[516750]
NPT5109	Individual Protein	Creatine kinase M	Homo sapiens	Activity	=	35.4	%	PMID[516750]
NPT5109	Individual Protein	Creatine kinase M	Homo sapiens	Activity	=	39.2	%	PMID[516750]
NPT5109	Individual Protein	Creatine kinase M	Homo sapiens	Activity	=	54.3	%	PMID[516750]
NPT5109	Individual Protein	Creatine kinase M	Homo sapiens	Activity	=	53.2	%	PMID[516750]
NPT27	Others	Unspecified		Activity	=	100.0	%	PMID[516734]
NPT27	Others	Unspecified		Activity	=	90.0	%	PMID[516734]
NPT27	Others	Unspecified		IC50	=	24000.0	nM	PMID[516734]
NPT27	Others	Unspecified		IC50	=	38000.0	nM	PMID[516734]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	36740.0	nM	PMID[516738]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	14690.0	nM	PMID[516738]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	64.0	ug.mL-1	PMID[516741]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128.0	ug.mL-1	PMID[516741]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[516741]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	FICI	=	0.53	n.a.	PMID[516741]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	1.13	n.a.	PMID[516741]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	FICI	=	0.25	n.a.	PMID[516741]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	0.26	n.a.	PMID[516741]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	32.0	ug.mL-1	PMID[516741]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	16.0	ug.mL-1	PMID[516741]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[516741]
NPT27	Others	Unspecified		Drug excretion	=	74.2	%	PMID[516743]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	F	=	31.0	%	PMID[516744]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	F	=	9.6	%	PMID[516744]
NPT35	Others	n.a.		Retention_time	=	22.3	min	PMID[516744]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-3.48	%	PMID[516747]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.4242	%	PMID[516748]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.24	%	PMID[516749]
NPT23108	SINGLE PROTEIN	Creatine kinase M-type	Oryctolagus cuniculus	Activity	=	9.3	%	PMID[516750]
NPT23108	SINGLE PROTEIN	Creatine kinase M-type	Oryctolagus cuniculus	Activity	=	4.3	%	PMID[516750]
NPT23108	SINGLE PROTEIN	Creatine kinase M-type	Oryctolagus cuniculus	Activity	=	4.2	%	PMID[516750]

☑ 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 NPC273410 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	158
0.1-0.2	1459
0.2-0.3	7233
0.3-0.4	15808
0.4-0.5	6755
0.5-0.6	4836
0.6-0.7	4278
0.7-0.8	1712
0.8-0.85	268
0.85-0.9	156
0.9-0.95	20
0.95-1	14

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC80530
0.9865	High Similarity	NPC236237
0.9865	High Similarity	NPC322313
0.9865	High Similarity	NPC102253
0.9863	High Similarity	NPC285761
0.9863	High Similarity	NPC138621
0.9863	High Similarity	NPC167037
0.9863	High Similarity	NPC244385
0.9863	High Similarity	NPC6978
0.96	High Similarity	NPC13554
0.9589	High Similarity	NPC237460
0.9481	High Similarity	NPC207013
0.9452	High Similarity	NPC3403
0.9351	High Similarity	NPC296701
0.9351	High Similarity	NPC218616
0.9333	High Similarity	NPC65897
0.9333	High Similarity	NPC85346
0.9333	High Similarity	NPC302041
0.9324	High Similarity	NPC189883
0.9231	High Similarity	NPC477818
0.9231	High Similarity	NPC110778
0.9211	High Similarity	NPC1319
0.92	High Similarity	NPC155986
0.92	High Similarity	NPC318495
0.92	High Similarity	NPC214570
0.92	High Similarity	NPC198968
0.9189	High Similarity	NPC471723
0.9189	High Similarity	NPC141071
0.9189	High Similarity	NPC257347
0.9125	High Similarity	NPC201273
0.9103	High Similarity	NPC30166
0.9091	High Similarity	NPC236112
0.9079	High Similarity	NPC312328
0.9079	High Similarity	NPC275910
0.9079	High Similarity	NPC301707
0.9067	High Similarity	NPC86305
0.9067	High Similarity	NPC321381
0.9067	High Similarity	NPC46160
0.9067	High Similarity	NPC240604
0.9067	High Similarity	NPC73875
0.9067	High Similarity	NPC14112
0.9067	High Similarity	NPC91573
0.9067	High Similarity	NPC321016
0.9067	High Similarity	NPC134330
0.9067	High Similarity	NPC202642
0.9067	High Similarity	NPC129165
0.9067	High Similarity	NPC300324
0.9067	High Similarity	NPC107059
0.9041	High Similarity	NPC167706
0.9041	High Similarity	NPC111234
0.8987	High Similarity	NPC134481
0.8987	High Similarity	NPC470558
0.8987	High Similarity	NPC141941
0.8987	High Similarity	NPC193870
0.8987	High Similarity	NPC82623
0.8987	High Similarity	NPC113978
0.8974	High Similarity	NPC474531
0.8961	High Similarity	NPC30986
0.8961	High Similarity	NPC209430
0.8961	High Similarity	NPC328714
0.8961	High Similarity	NPC472463
0.8947	High Similarity	NPC470711
0.8947	High Similarity	NPC470758
0.8933	High Similarity	NPC104387
0.8933	High Similarity	NPC162742
0.8933	High Similarity	NPC230301
0.8933	High Similarity	NPC231256
0.8933	High Similarity	NPC288035
0.8933	High Similarity	NPC240235
0.8933	High Similarity	NPC136188
0.8933	High Similarity	NPC178383
0.8933	High Similarity	NPC28657
0.8933	High Similarity	NPC185536
0.8933	High Similarity	NPC118508
0.8933	High Similarity	NPC230704
0.8933	High Similarity	NPC134847
0.8933	High Similarity	NPC70982
0.8933	High Similarity	NPC285893
0.8933	High Similarity	NPC212879
0.8933	High Similarity	NPC304309
0.8933	High Similarity	NPC22105
0.8933	High Similarity	NPC322353
0.8933	High Similarity	NPC121744
0.8919	High Similarity	NPC474140
0.8904	High Similarity	NPC45296
0.8889	High Similarity	NPC24277
0.8889	High Similarity	NPC6605
0.8875	High Similarity	NPC470077
0.8875	High Similarity	NPC127606
0.8875	High Similarity	NPC209802
0.8875	High Similarity	NPC478102
0.8875	High Similarity	NPC475798
0.8875	High Similarity	NPC124172
0.8875	High Similarity	NPC474493
0.8861	High Similarity	NPC470049
0.8861	High Similarity	NPC248886
0.8861	High Similarity	NPC87489
0.8861	High Similarity	NPC49964
0.8846	High Similarity	NPC164840
0.8846	High Similarity	NPC209944
0.8846	High Similarity	NPC241290
0.8831	High Similarity	NPC300499
0.8831	High Similarity	NPC472342
0.8831	High Similarity	NPC31828
0.8831	High Similarity	NPC87604
0.8831	High Similarity	NPC205455
0.8831	High Similarity	NPC474216
0.8831	High Similarity	NPC477522
0.8831	High Similarity	NPC186191
0.8831	High Similarity	NPC473943
0.8831	High Similarity	NPC477819
0.8831	High Similarity	NPC42853
0.8831	High Similarity	NPC477817
0.8816	High Similarity	NPC113733
0.8816	High Similarity	NPC470362
0.8816	High Similarity	NPC93662
0.8816	High Similarity	NPC470749
0.8816	High Similarity	NPC278091
0.8816	High Similarity	NPC78067
0.88	High Similarity	NPC308440
0.88	High Similarity	NPC100334
0.88	High Similarity	NPC192638
0.88	High Similarity	NPC196358
0.88	High Similarity	NPC25511
0.88	High Similarity	NPC254509
0.88	High Similarity	NPC49168
0.88	High Similarity	NPC62657
0.88	High Similarity	NPC5046
0.88	High Similarity	NPC472503
0.88	High Similarity	NPC145552
0.8765	High Similarity	NPC318390
0.8734	High Similarity	NPC47761
0.8734	High Similarity	NPC70927
0.8734	High Similarity	NPC264245
0.8734	High Similarity	NPC470383
0.8734	High Similarity	NPC6707
0.8718	High Similarity	NPC28862
0.8718	High Similarity	NPC47982
0.8718	High Similarity	NPC49627
0.8718	High Similarity	NPC291379
0.8718	High Similarity	NPC81306
0.8718	High Similarity	NPC109546
0.8718	High Similarity	NPC143182
0.8718	High Similarity	NPC84694
0.8718	High Similarity	NPC49599
0.8701	High Similarity	NPC90979
0.8701	High Similarity	NPC202540
0.8701	High Similarity	NPC40394
0.8701	High Similarity	NPC257191
0.8701	High Similarity	NPC119355
0.8701	High Similarity	NPC34177
0.8701	High Similarity	NPC138502
0.8701	High Similarity	NPC331618
0.8701	High Similarity	NPC472805
0.8701	High Similarity	NPC157996
0.8701	High Similarity	NPC34019
0.8701	High Similarity	NPC248830
0.8701	High Similarity	NPC101475
0.8701	High Similarity	NPC212241
0.8684	High Similarity	NPC200243
0.8684	High Similarity	NPC328104
0.8684	High Similarity	NPC103822
0.8684	High Similarity	NPC291503
0.8684	High Similarity	NPC319090
0.8675	High Similarity	NPC133588
0.8675	High Similarity	NPC193360
0.8675	High Similarity	NPC67872
0.8667	High Similarity	NPC195489
0.8667	High Similarity	NPC201373
0.8667	High Similarity	NPC182717
0.8659	High Similarity	NPC94462
0.8659	High Similarity	NPC71520
0.8659	High Similarity	NPC299068
0.8659	High Similarity	NPC125399
0.8659	High Similarity	NPC269058
0.8659	High Similarity	NPC6391
0.8659	High Similarity	NPC261266
0.8659	High Similarity	NPC139724
0.8642	High Similarity	NPC231310
0.8642	High Similarity	NPC205845
0.8642	High Similarity	NPC474047
0.863	High Similarity	NPC94192
0.863	High Similarity	NPC160209
0.8625	High Similarity	NPC20853
0.8625	High Similarity	NPC202389
0.8625	High Similarity	NPC101462
0.8625	High Similarity	NPC470614
0.8625	High Similarity	NPC201852
0.8625	High Similarity	NPC1272
0.8608	High Similarity	NPC71535
0.8608	High Similarity	NPC78545
0.8608	High Similarity	NPC475679
0.8608	High Similarity	NPC26117
0.8608	High Similarity	NPC234193
0.859	High Similarity	NPC18603
0.859	High Similarity	NPC307965
0.859	High Similarity	NPC253807
0.859	High Similarity	NPC98386
0.859	High Similarity	NPC76931
0.859	High Similarity	NPC470396

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 NPC273410 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	1692
0.2-0.3	4498
0.3-0.4	1987
0.4-0.5	393
0.5-0.6	141
0.6-0.7	165
0.7-0.8	104
0.8-0.85	8
0.85-0.9	3
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9865	High Similarity	NPD7525	Registered
0.8933	High Similarity	NPD6942	Approved
0.8933	High Similarity	NPD7339	Approved
0.8571	High Similarity	NPD3701	Clinical (unspecified phase)
0.8553	High Similarity	NPD6926	Approved
0.8553	High Similarity	NPD6924	Approved
0.8481	Intermediate Similarity	NPD7645	Phase 2
0.8333	Intermediate Similarity	NPD6933	Approved
0.8289	Intermediate Similarity	NPD4243	Approved
0.8193	Intermediate Similarity	NPD4786	Approved
0.8148	Intermediate Similarity	NPD7509	Discontinued
0.814	Intermediate Similarity	NPD5328	Approved
0.8077	Intermediate Similarity	NPD4784	Approved
0.8077	Intermediate Similarity	NPD4785	Approved
0.8068	Intermediate Similarity	NPD4202	Approved
0.8052	Intermediate Similarity	NPD7151	Approved
0.8052	Intermediate Similarity	NPD7152	Approved
0.8052	Intermediate Similarity	NPD7150	Approved
0.8026	Intermediate Similarity	NPD6923	Approved
0.8026	Intermediate Similarity	NPD6922	Approved
0.8	Intermediate Similarity	NPD3618	Phase 1
0.7955	Intermediate Similarity	NPD6079	Approved
0.7952	Intermediate Similarity	NPD3667	Approved
0.7927	Intermediate Similarity	NPD6931	Approved
0.7927	Intermediate Similarity	NPD4748	Discontinued
0.7927	Intermediate Similarity	NPD6930	Phase 2
0.7922	Intermediate Similarity	NPD7144	Approved
0.7922	Intermediate Similarity	NPD7143	Approved
0.7907	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD6929	Approved
0.7792	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6932	Approved
0.7765	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD5275	Approved
0.775	Intermediate Similarity	NPD4190	Phase 3
0.7717	Intermediate Similarity	NPD4755	Approved
0.7647	Intermediate Similarity	NPD6695	Phase 3
0.759	Intermediate Similarity	NPD4195	Approved
0.759	Intermediate Similarity	NPD6683	Phase 2
0.7561	Intermediate Similarity	NPD5776	Phase 2
0.7561	Intermediate Similarity	NPD6925	Approved
0.7558	Intermediate Similarity	NPD3665	Phase 1
0.7558	Intermediate Similarity	NPD3666	Approved
0.7558	Intermediate Similarity	NPD3133	Approved
0.7553	Intermediate Similarity	NPD5286	Approved
0.7553	Intermediate Similarity	NPD4700	Approved
0.7553	Intermediate Similarity	NPD5285	Approved
0.7553	Intermediate Similarity	NPD4696	Approved
0.75	Intermediate Similarity	NPD7514	Phase 3
0.7474	Intermediate Similarity	NPD5223	Approved
0.7473	Intermediate Similarity	NPD6399	Phase 3
0.7471	Intermediate Similarity	NPD6893	Approved
0.747	Intermediate Similarity	NPD7145	Approved
0.747	Intermediate Similarity	NPD7322	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD4787	Phase 1
0.7447	Intermediate Similarity	NPD7638	Approved
0.7442	Intermediate Similarity	NPD4788	Approved
0.7419	Intermediate Similarity	NPD5222	Approved
0.7419	Intermediate Similarity	NPD5221	Approved
0.7419	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD4697	Phase 3
0.7396	Intermediate Similarity	NPD4633	Approved
0.7396	Intermediate Similarity	NPD5224	Approved
0.7396	Intermediate Similarity	NPD5226	Approved
0.7396	Intermediate Similarity	NPD5225	Approved
0.7396	Intermediate Similarity	NPD5211	Phase 2
0.7368	Intermediate Similarity	NPD7640	Approved
0.7368	Intermediate Similarity	NPD7639	Approved
0.7363	Intermediate Similarity	NPD7515	Phase 2
0.7363	Intermediate Similarity	NPD8034	Phase 2
0.7363	Intermediate Similarity	NPD8035	Phase 2
0.7347	Intermediate Similarity	NPD6675	Approved
0.7347	Intermediate Similarity	NPD7128	Approved
0.7347	Intermediate Similarity	NPD6402	Approved
0.7347	Intermediate Similarity	NPD5739	Approved
0.734	Intermediate Similarity	NPD5173	Approved
0.7333	Intermediate Similarity	NPD4753	Phase 2
0.7326	Intermediate Similarity	NPD4223	Phase 3
0.7326	Intermediate Similarity	NPD4221	Approved
0.732	Intermediate Similarity	NPD5174	Approved
0.732	Intermediate Similarity	NPD5175	Approved
0.732	Intermediate Similarity	NPD4754	Approved
0.7303	Intermediate Similarity	NPD7750	Discontinued
0.7303	Intermediate Similarity	NPD7524	Approved
0.7294	Intermediate Similarity	NPD7332	Phase 2
0.7273	Intermediate Similarity	NPD5329	Approved
0.7245	Intermediate Similarity	NPD5141	Approved
0.7209	Intermediate Similarity	NPD6902	Approved
0.7209	Intermediate Similarity	NPD6898	Phase 1
0.72	Intermediate Similarity	NPD6881	Approved
0.72	Intermediate Similarity	NPD7320	Approved
0.72	Intermediate Similarity	NPD6899	Approved
0.7191	Intermediate Similarity	NPD5279	Phase 3
0.7172	Intermediate Similarity	NPD4767	Approved
0.7172	Intermediate Similarity	NPD4768	Approved
0.716	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD4197	Approved
0.7159	Intermediate Similarity	NPD3668	Phase 3
0.7143	Intermediate Similarity	NPD6116	Phase 1
0.7129	Intermediate Similarity	NPD6373	Approved
0.7129	Intermediate Similarity	NPD6372	Approved
0.7108	Intermediate Similarity	NPD8264	Approved
0.71	Intermediate Similarity	NPD5701	Approved
0.71	Intermediate Similarity	NPD5697	Approved
0.7083	Intermediate Similarity	NPD5290	Discontinued
0.7059	Intermediate Similarity	NPD7290	Approved
0.7059	Intermediate Similarity	NPD7102	Approved
0.7059	Intermediate Similarity	NPD6883	Approved
0.703	Intermediate Similarity	NPD5128	Approved
0.703	Intermediate Similarity	NPD4730	Approved
0.703	Intermediate Similarity	NPD6011	Approved
0.703	Intermediate Similarity	NPD4729	Approved
0.7024	Intermediate Similarity	NPD6117	Approved
0.7021	Intermediate Similarity	NPD7748	Approved
0.7	Intermediate Similarity	NPD4138	Approved
0.7	Intermediate Similarity	NPD5205	Approved
0.7	Intermediate Similarity	NPD4688	Approved
0.7	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4689	Approved
0.7	Intermediate Similarity	NPD4693	Phase 3
0.7	Intermediate Similarity	NPD4690	Approved
0.699	Remote Similarity	NPD8130	Phase 1
0.699	Remote Similarity	NPD6869	Approved
0.699	Remote Similarity	NPD6847	Approved
0.699	Remote Similarity	NPD6617	Approved
0.699	Remote Similarity	NPD6650	Approved
0.699	Remote Similarity	NPD6649	Approved
0.699	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7087	Discontinued
0.6988	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD6084	Phase 2
0.6979	Remote Similarity	NPD7902	Approved
0.6979	Remote Similarity	NPD6083	Phase 2
0.6961	Remote Similarity	NPD6014	Approved
0.6961	Remote Similarity	NPD6012	Approved
0.6961	Remote Similarity	NPD6013	Approved
0.6957	Remote Similarity	NPD6051	Approved
0.6947	Remote Similarity	NPD5210	Approved
0.6947	Remote Similarity	NPD4629	Approved
0.6923	Remote Similarity	NPD6882	Approved
0.6923	Remote Similarity	NPD8297	Approved
0.6914	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD5248	Approved
0.6893	Remote Similarity	NPD5251	Approved
0.6893	Remote Similarity	NPD4634	Approved
0.6893	Remote Similarity	NPD5249	Phase 3
0.6893	Remote Similarity	NPD5169	Approved
0.6893	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD5250	Approved
0.6893	Remote Similarity	NPD5247	Approved
0.6893	Remote Similarity	NPD5135	Approved
0.6883	Remote Similarity	NPD368	Approved
0.686	Remote Similarity	NPD6115	Approved
0.686	Remote Similarity	NPD6118	Approved
0.686	Remote Similarity	NPD6697	Approved
0.686	Remote Similarity	NPD6114	Approved
0.6848	Remote Similarity	NPD4723	Approved
0.6848	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4722	Approved
0.6827	Remote Similarity	NPD5127	Approved
0.6827	Remote Similarity	NPD5215	Approved
0.6827	Remote Similarity	NPD5216	Approved
0.6827	Remote Similarity	NPD5217	Approved
0.6813	Remote Similarity	NPD6409	Approved
0.6813	Remote Similarity	NPD5690	Phase 2
0.6813	Remote Similarity	NPD7521	Approved
0.6813	Remote Similarity	NPD5330	Approved
0.6813	Remote Similarity	NPD6684	Approved
0.6813	Remote Similarity	NPD7146	Approved
0.6813	Remote Similarity	NPD4694	Approved
0.6813	Remote Similarity	NPD5280	Approved
0.6813	Remote Similarity	NPD7334	Approved
0.679	Remote Similarity	NPD5360	Phase 3
0.679	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD7327	Approved
0.6759	Remote Similarity	NPD7328	Approved
0.6706	Remote Similarity	NPD3703	Phase 2
0.6705	Remote Similarity	NPD6928	Phase 2
0.67	Remote Similarity	NPD7632	Discontinued
0.6699	Remote Similarity	NPD5168	Approved
0.6698	Remote Similarity	NPD4632	Approved
0.6697	Remote Similarity	NPD7516	Approved
0.6667	Remote Similarity	NPD3617	Approved
0.6667	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6672	Approved
0.6667	Remote Similarity	NPD5737	Approved
0.6667	Remote Similarity	NPD7900	Approved
0.6667	Remote Similarity	NPD6903	Approved
0.6636	Remote Similarity	NPD8377	Approved
0.6636	Remote Similarity	NPD8294	Approved
0.6636	Remote Similarity	NPD5167	Approved
0.6632	Remote Similarity	NPD5284	Approved
0.6632	Remote Similarity	NPD5281	Approved
0.663	Remote Similarity	NPD6098	Approved
0.6629	Remote Similarity	NPD4139	Approved
0.6629	Remote Similarity	NPD4692	Approved
0.6627	Remote Similarity	NPD4789	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