NPASS Compound

Natural Product: NPC102505

Natural Product ID	NPC102505
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YFPIJADURJHEIX-QGEOELLTSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL3357156
PubChem CID	NA
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 2D 232244 0 0 0 0 0 0 0 0999 V2000 6.1386 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 4.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 7.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 5.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 8.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 9.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 10.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 11.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 12.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 12.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 10.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 9.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 12.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 13.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 12.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 12.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 14.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 15.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 14.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 14.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 16.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 15.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 13.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 -2.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 -3.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4786 -5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2286 -6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 -6.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 -5.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -4.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -3.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 -5.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 -7.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 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Standard InCHIKey	YFPIJADURJHEIX-QGEOELLTSA-N
Standard InCHI	InChI=1S/C74H120O38/c1-26-40(80)46(86)52(92)60(103-26)101-24-35-45(85)48(88)59(111-64-54(94)49(89)56(27(2)104-64)108-63-55(95)57(33(78)23-99-63)109-61-50(90)41(81)30(75)20-97-61)67(106-35)112-68(96)74-17-16-69(3,4)18-29(74)28-10-11-37-71(7)14-13-39(70(5,6)36(71)12-15-72(37,8)73(28,9)19-38(74)79)107-65-53(93)47(87)44(84)34(105-65)25-102-66-58(43(83)32(77)22-100-66)110-62-51(91)42(82)31(76)21-98-62/h10,26-27,29-67,75-95H,11-25H2,1-9H3/t26-,27-,29-,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74+/m0/s1
SMILES	O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1616.75	Volume:	1505.981 ? Van der Waals volume.
Dense:	1.074	LogP:	0.439 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.128 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.495 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	75.0
TPSA:	589.58 ? Topological Polar Surface Area.	H-Bond Acceptor:	38.0
H-Bond Donor:	21.0	Rings:	13.0
Heavy Atoms:	38.0

MedChem Properties

QED Drug-Likeness Score:	0.034	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.248	Fsp³:	0.959
MCE-18:	282.759 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.679	Fluc inhibitor:	0.015 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.455	Promiscuous compounds:	0.066

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.143	MDCK Permeability:	-5.002
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.887
20% Bioavailability (F20%):	0.189	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	34.425%	Volume Distribution (VD):	-0.301
Fu:	37.549% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-1.586

Half-life (T1/2):

5.196

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.442	Drug-induced Liver Injury (DILI):	0.833
AMES Toxicity:	0.966	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.211	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.574
A549 Cytotoxicity:	0.748	Hek293 Cytotoxicity:	0.263
BCF:	0.892 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.397 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.882 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.778 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	anomalous fruits	n.a.	n.a.	PMID[25442304]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20608	Gleditsia sinensis	Species	Fabaceae	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	Organism Name	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
Activity	2

Activity Type	# Activity
Cell line	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT380	Cell line	U-251	Homo sapiens	Activity	=	77.45	%	PMID[25442304]
NPT76	Cell line	C6	Rattus norvegicus	Activity	=	86.59	%	PMID[25442304]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC102505 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	25440
0.1-0.2	21034
0.2-0.3	2321
0.3-0.4	611
0.4-0.5	246
0.5-0.6	121
0.6-0.7	53
0.7-0.8	0
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC488514
0.9478	High Similarity	NPC309223
0.8966	High Similarity	NPC13998
0.8678	High Similarity	NPC224381
0.8167	Intermediate Similarity	NPC85154
0.811	Intermediate Similarity	NPC8524
0.8047	Intermediate Similarity	NPC33012
0.7801	Intermediate Similarity	NPC472270
0.7801	Intermediate Similarity	NPC112492
0.7717	Intermediate Similarity	NPC70809
0.7661	Intermediate Similarity	NPC473386
0.75	Intermediate Similarity	NPC471577
0.746	Intermediate Similarity	NPC286457
0.7417	Intermediate Similarity	NPC104137
0.7417	Intermediate Similarity	NPC26626
0.7372	Intermediate Similarity	NPC297950
0.7343	Intermediate Similarity	NPC23020
0.7319	Intermediate Similarity	NPC472268
0.7266	Intermediate Similarity	NPC471580
0.7265	Intermediate Similarity	NPC488526
0.7252	Intermediate Similarity	NPC220160
0.7185	Intermediate Similarity	NPC480421
0.7132	Intermediate Similarity	NPC475514
0.7	Intermediate Similarity	NPC470876
0.6923	Remote Similarity	NPC473452
0.6912	Remote Similarity	NPC480422
0.6905	Remote Similarity	NPC123522
0.6833	Remote Similarity	NPC164389
0.6822	Remote Similarity	NPC488560
0.6744	Remote Similarity	NPC480423
0.6718	Remote Similarity	NPC237191
0.6622	Remote Similarity	NPC485563
0.66	Remote Similarity	NPC472269
0.6593	Remote Similarity	NPC144644
0.6593	Remote Similarity	NPC170407
0.6557	Remote Similarity	NPC232237
0.6519	Remote Similarity	NPC236638
0.6519	Remote Similarity	NPC294453
0.6471	Remote Similarity	NPC37860
0.6429	Remote Similarity	NPC481079
0.6403	Remote Similarity	NPC68767
0.6371	Remote Similarity	NPC105800
0.6364	Remote Similarity	NPC475160
0.6364	Remote Similarity	NPC473714
0.6312	Remote Similarity	NPC488513
0.6286	Remote Similarity	NPC293031
0.6279	Remote Similarity	NPC815
0.6259	Remote Similarity	NPC329893
0.6222	Remote Similarity	NPC21691
0.6207	Remote Similarity	NPC489208
0.6183	Remote Similarity	NPC60557
0.6183	Remote Similarity	NPC67857
0.6159	Remote Similarity	NPC305981
0.6148	Remote Similarity	NPC4749
0.6124	Remote Similarity	NPC295823
0.6124	Remote Similarity	NPC174720
0.6124	Remote Similarity	NPC475467
0.6115	Remote Similarity	NPC322904
0.6115	Remote Similarity	NPC261506
0.6115	Remote Similarity	NPC302543
0.6115	Remote Similarity	NPC4328
0.6103	Remote Similarity	NPC476068
0.6103	Remote Similarity	NPC57484
0.6099	Remote Similarity	NPC250247
0.6078	Remote Similarity	NPC311178
0.6078	Remote Similarity	NPC478559
0.6078	Remote Similarity	NPC478560
0.6045	Remote Similarity	NPC475209
0.6045	Remote Similarity	NPC135904
0.6045	Remote Similarity	NPC123199
0.6043	Remote Similarity	NPC202828
0.6043	Remote Similarity	NPC119592
0.6043	Remote Similarity	NPC481081
0.6016	Remote Similarity	NPC480420
0.6014	Remote Similarity	NPC489209
0.6014	Remote Similarity	NPC41061
0.6014	Remote Similarity	NPC227551
0.5973	Remote Similarity	NPC484831
0.596	Remote Similarity	NPC484829
0.5954	Remote Similarity	NPC207738
0.595	Remote Similarity	NPC1046
0.5935	Remote Similarity	NPC222951
0.5921	Remote Similarity	NPC233223
0.5921	Remote Similarity	NPC183816
0.5921	Remote Similarity	NPC43589
0.5915	Remote Similarity	NPC142151
0.5912	Remote Similarity	NPC481080
0.5903	Remote Similarity	NPC153673
0.5896	Remote Similarity	NPC79643
0.5887	Remote Similarity	NPC173583
0.5882	Remote Similarity	NPC283417
0.5882	Remote Similarity	NPC200049
0.5882	Remote Similarity	NPC475584
0.5882	Remote Similarity	NPC475152
0.5867	Remote Similarity	NPC484830
0.5827	Remote Similarity	NPC110633
0.5809	Remote Similarity	NPC480419
0.5804	Remote Similarity	NPC482010
0.5804	Remote Similarity	NPC267694
0.5793	Remote Similarity	NPC110385
0.5793	Remote Similarity	NPC51099
0.5789	Remote Similarity	NPC210729
0.5789	Remote Similarity	NPC82931
0.5782	Remote Similarity	NPC275225
0.5779	Remote Similarity	NPC300655
0.5779	Remote Similarity	NPC196874
0.5776	Remote Similarity	NPC324933
0.5752	Remote Similarity	NPC475394
0.5752	Remote Similarity	NPC329878
0.5745	Remote Similarity	NPC43550
0.5704	Remote Similarity	NPC76972
0.5704	Remote Similarity	NPC469782
0.5704	Remote Similarity	NPC204414
0.5696	Remote Similarity	NPC488619
0.5672	Remote Similarity	NPC11242
0.5671	Remote Similarity	NPC488204
0.5664	Remote Similarity	NPC298034
0.5664	Remote Similarity	NPC71065
0.5644	Remote Similarity	NPC319719
0.5639	Remote Similarity	NPC241909
0.5634	Remote Similarity	NPC293330
0.563	Remote Similarity	NPC172365
0.5616	Remote Similarity	NPC480417
0.5615	Remote Similarity	NPC63159
0.561	Remote Similarity	NPC265699
0.5597	Remote Similarity	NPC481078
0.5577	Remote Similarity	NPC13989
0.5573	Remote Similarity	NPC488517
0.5563	Remote Similarity	NPC475177
0.5556	Remote Similarity	NPC33068
0.5547	Remote Similarity	NPC76497
0.5542	Remote Similarity	NPC488201
0.5535	Remote Similarity	NPC488618
0.553	Remote Similarity	NPC488515
0.5515	Remote Similarity	NPC185466
0.5507	Remote Similarity	NPC165204
0.5503	Remote Similarity	NPC476113
0.5493	Remote Similarity	NPC480418
0.5486	Remote Similarity	NPC136768
0.5474	Remote Similarity	NPC475287
0.5462	Remote Similarity	NPC117714
0.546	Remote Similarity	NPC100612
0.542	Remote Similarity	NPC104400
0.542	Remote Similarity	NPC173859
0.542	Remote Similarity	NPC305267
0.542	Remote Similarity	NPC10320
0.5417	Remote Similarity	NPC161717
0.5407	Remote Similarity	NPC69811
0.5404	Remote Similarity	NPC475444
0.5404	Remote Similarity	NPC473679
0.5396	Remote Similarity	NPC470911
0.5395	Remote Similarity	NPC475368
0.5385	Remote Similarity	NPC112352
0.5373	Remote Similarity	NPC37134
0.5357	Remote Similarity	NPC155410
0.535	Remote Similarity	NPC45606
0.5337	Remote Similarity	NPC113620
0.5329	Remote Similarity	NPC481324
0.5325	Remote Similarity	NPC475527
0.5316	Remote Similarity	NPC475892
0.5312	Remote Similarity	NPC475516
0.531	Remote Similarity	NPC65105
0.5299	Remote Similarity	NPC64715
0.5299	Remote Similarity	NPC484832
0.529	Remote Similarity	NPC288205
0.529	Remote Similarity	NPC51465
0.5276	Remote Similarity	NPC469776
0.5263	Remote Similarity	NPC174336
0.5241	Remote Similarity	NPC488620
0.5241	Remote Similarity	NPC258617
0.5241	Remote Similarity	NPC469778
0.5238	Remote Similarity	NPC482012
0.522	Remote Similarity	NPC220838
0.5214	Remote Similarity	NPC192600
0.5211	Remote Similarity	NPC100639
0.5211	Remote Similarity	NPC475140
0.5191	Remote Similarity	NPC263756
0.5188	Remote Similarity	NPC148603
0.5181	Remote Similarity	NPC32723
0.518	Remote Similarity	NPC475119
0.5156	Remote Similarity	NPC48499
0.515	Remote Similarity	NPC481323
0.5143	Remote Similarity	NPC187497
0.5143	Remote Similarity	NPC610204
0.5135	Remote Similarity	NPC476991
0.5116	Remote Similarity	NPC295941
0.5115	Remote Similarity	NPC470512
0.5113	Remote Similarity	NPC30289
0.5105	Remote Similarity	NPC471550
0.5089	Remote Similarity	NPC135334
0.5076	Remote Similarity	NPC469946
0.5075	Remote Similarity	NPC46665
0.5069	Remote Similarity	NPC25663
0.5039	Remote Similarity	NPC475208
0.5035	Remote Similarity	NPC219180
0.5035	Remote Similarity	NPC473824
0.5035	Remote Similarity	NPC603137
0.5029	Remote Similarity	NPC488200

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC102505 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7921
0.1-0.2	1187
0.2-0.3	40
0.3-0.4	2
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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