NPASS Compound

Natural Product: NPC485563

Natural Product ID	NPC485563
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	IKILZIBQTGBOPS-DFUVNLADSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44576215
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 244256 0 0 0 0 0 0 0 0999 V2000 6.6281 6.5167 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 3.7186 7.0297 0.0000 C 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 2.8300 4.5883 0.0000 C 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 5.3886 5.0395 0.0000 O 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 1.4772 0.0000 C 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 6.7981 1.9284 0.0000 C 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 7.8086 -0.8479 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 4.5000 -0.0000 0.0000 C 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 -2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 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 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -11.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 12.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 14.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 15.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 14.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 13.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 12.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4367 14.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2772 16.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 15.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 16.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 17.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 18.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 19.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 19.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 17.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 21.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 20.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 17.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 10.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 6.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 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Standard InCHIKey	IKILZIBQTGBOPS-DFUVNLADSA-N
Standard InCHI	InChI=1S/C79H122O43/c1-27-56(115-66-55(101)58(35(86)24-107-66)116-70-60(43(89)34(85)23-108-70)118-65-51(97)42(88)33(84)22-106-65)50(96)54(100)67(109-27)121-63-62(120-69-53(99)47(93)45(91)37(113-69)25-105-29(3)82)57(111-30(4)83)28(2)110-72(63)122-73(104)79-18-17-74(5,6)19-32(79)31-11-12-39-75(7)15-14-41(76(8,26-81)38(75)13-16-77(39,9)78(31,10)20-40(79)87)114-71-61(49(95)48(94)59(117-71)64(102)103)119-68-52(98)46(92)44(90)36(21-80)112-68/h11,26-28,32-63,65-72,80,84-101H,12-25H2,1-10H3,(H,102,103)/t27-,28+,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+,65-,66-,67-,68-,69-,70-,71+,72-,75-,76-,77+,78+,79+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1758.74	Volume:	1625.866 ? Van der Waals volume.
Dense:	1.082	LogP:	-1.515 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.135 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.236 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	25.0	Rigid Bonds:	79.0
TPSA:	656.09 ? Topological Polar Surface Area.	H-Bond Acceptor:	43.0
H-Bond Donor:	20.0	Rings:	13.0
Heavy Atoms:	43.0

MedChem Properties

QED Drug-Likeness Score:	0.016	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.959	Fsp³:	0.911
MCE-18:	290.649 ? 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:	0.671	Fluc inhibitor:	0.015 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? 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:	0.441	Promiscuous compounds:	0.159

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.861	MDCK Permeability:	-4.991
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
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):	0.995
20% Bioavailability (F20%):	0.742	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.231
Plasma Protein Binding (PPB):	34.412%	Volume Distribution (VD):	-0.519
Fu:	37.553% ? 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:	0.0
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):

-1.637

Half-life (T1/2):

4.967

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.688	Drug-induced Liver Injury (DILI):	0.996
AMES Toxicity:	0.998	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.969	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.988	RPMI-8226 Immunitoxicity:	0.536
A549 Cytotoxicity:	0.991	Hek293 Cytotoxicity:	0.256
BCF:	0.255 ? 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:	3.385 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.549 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.331 ? 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
NPO11017	Silene fortunei	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12444678]
NPO11017	Silene fortunei	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9917300]
NPO11017	Silene fortunei	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11017	Silene fortunei	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11017	Silene fortunei	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11017	Silene fortunei	Species	Caryophyllaceae	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	1

Activity Type	# Activity
Cell line	1

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
NPT15	Cell line	Jurkat	Homo sapiens	Activity	=	1.56	n.a.	PMID[12444678]

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 NPC485563 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	25636
0.1-0.2	20848
0.2-0.3	2389
0.3-0.4	547
0.4-0.5	284
0.5-0.6	110
0.6-0.7	37
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	Natural Product ID
0.7413	Intermediate Similarity	NPC485562
0.6978	Remote Similarity	NPC85154
0.6879	Remote Similarity	NPC13998
0.6622	Remote Similarity	NPC102505
0.6622	Remote Similarity	NPC488514
0.66	Remote Similarity	NPC33012
0.6579	Remote Similarity	NPC475368
0.6533	Remote Similarity	NPC8524
0.6497	Remote Similarity	NPC485564
0.6479	Remote Similarity	NPC283417
0.6479	Remote Similarity	NPC200049
0.6463	Remote Similarity	NPC309223
0.6449	Remote Similarity	NPC104137
0.6449	Remote Similarity	NPC26626
0.6429	Remote Similarity	NPC489208
0.6389	Remote Similarity	NPC4749
0.6351	Remote Similarity	NPC144644
0.6351	Remote Similarity	NPC170407
0.6345	Remote Similarity	NPC473386
0.6301	Remote Similarity	NPC473452
0.6301	Remote Similarity	NPC286457
0.6242	Remote Similarity	NPC37860
0.6184	Remote Similarity	NPC68767
0.617	Remote Similarity	NPC815
0.6159	Remote Similarity	NPC64715
0.6159	Remote Similarity	NPC220160
0.6133	Remote Similarity	NPC302543
0.6122	Remote Similarity	NPC237191
0.6122	Remote Similarity	NPC21691
0.6111	Remote Similarity	NPC284449
0.6093	Remote Similarity	NPC70809
0.6078	Remote Similarity	NPC293031
0.6053	Remote Similarity	NPC142151
0.6039	Remote Similarity	NPC489209
0.6026	Remote Similarity	NPC480421
0.6025	Remote Similarity	NPC124828
0.6024	Remote Similarity	NPC23020
0.6	Remote Similarity	NPC476779
0.5986	Remote Similarity	NPC471577
0.5948	Remote Similarity	NPC267694
0.5935	Remote Similarity	NPC153673
0.5935	Remote Similarity	NPC51099
0.5933	Remote Similarity	NPC471580
0.5917	Remote Similarity	NPC472270
0.5917	Remote Similarity	NPC112492
0.5909	Remote Similarity	NPC279915
0.5909	Remote Similarity	NPC476778
0.5855	Remote Similarity	NPC110700
0.5855	Remote Similarity	NPC476777
0.5833	Remote Similarity	NPC110385
0.5828	Remote Similarity	NPC470876
0.5823	Remote Similarity	NPC275225
0.5818	Remote Similarity	NPC475584
0.5818	Remote Similarity	NPC475152
0.5742	Remote Similarity	NPC224381
0.5724	Remote Similarity	NPC11242
0.5724	Remote Similarity	NPC475514
0.5705	Remote Similarity	NPC480423
0.5621	Remote Similarity	NPC258617
0.5613	Remote Similarity	NPC33068
0.5603	Remote Similarity	NPC164389
0.5517	Remote Similarity	NPC301449
0.5517	Remote Similarity	NPC601290
0.5503	Remote Similarity	NPC123522
0.5493	Remote Similarity	NPC488526
0.5482	Remote Similarity	NPC472268
0.547	Remote Similarity	NPC476113
0.5455	Remote Similarity	NPC265841
0.5434	Remote Similarity	NPC472269
0.5422	Remote Similarity	NPC297950
0.5414	Remote Similarity	NPC141600
0.5404	Remote Similarity	NPC480422
0.538	Remote Similarity	NPC476775
0.5375	Remote Similarity	NPC476776
0.5355	Remote Similarity	NPC476780
0.535	Remote Similarity	NPC481081
0.533	Remote Similarity	NPC488513
0.5329	Remote Similarity	NPC123199
0.5325	Remote Similarity	NPC475394
0.5321	Remote Similarity	NPC271610
0.5321	Remote Similarity	NPC312650
0.5321	Remote Similarity	NPC41061
0.5321	Remote Similarity	NPC227551
0.5316	Remote Similarity	NPC11577
0.529	Remote Similarity	NPC57484
0.5287	Remote Similarity	NPC293330
0.5274	Remote Similarity	NPC302887
0.527	Remote Similarity	NPC187618
0.526	Remote Similarity	NPC311178
0.5256	Remote Similarity	NPC488308
0.5256	Remote Similarity	NPC476774
0.5253	Remote Similarity	NPC202828
0.5253	Remote Similarity	NPC119592
0.5253	Remote Similarity	NPC236638
0.5253	Remote Similarity	NPC294453
0.5253	Remote Similarity	NPC305981
0.5235	Remote Similarity	NPC187290
0.5229	Remote Similarity	NPC135904
0.5226	Remote Similarity	NPC244296
0.522	Remote Similarity	NPC261506
0.522	Remote Similarity	NPC298034
0.522	Remote Similarity	NPC71065
0.522	Remote Similarity	NPC4328
0.5197	Remote Similarity	NPC79643
0.518	Remote Similarity	NPC1046
0.5172	Remote Similarity	NPC44716
0.5172	Remote Similarity	NPC251768
0.5172	Remote Similarity	NPC305267
0.5168	Remote Similarity	NPC160452
0.5161	Remote Similarity	NPC25663
0.5161	Remote Similarity	NPC488560
0.5148	Remote Similarity	NPC484831
0.5148	Remote Similarity	NPC484830
0.5143	Remote Similarity	NPC222951
0.514	Remote Similarity	NPC322904
0.5137	Remote Similarity	NPC63159
0.5137	Remote Similarity	NPC475527
0.513	Remote Similarity	NPC257211
0.5128	Remote Similarity	NPC82380
0.5125	Remote Similarity	NPC476991
0.5123	Remote Similarity	NPC250247
0.5118	Remote Similarity	NPC329893
0.5116	Remote Similarity	NPC475892
0.5116	Remote Similarity	NPC233223
0.5116	Remote Similarity	NPC183816
0.5116	Remote Similarity	NPC43589
0.5103	Remote Similarity	NPC117714
0.5101	Remote Similarity	NPC218954
0.5097	Remote Similarity	NPC475160
0.5097	Remote Similarity	NPC473714
0.5096	Remote Similarity	NPC470518
0.5067	Remote Similarity	NPC69811
0.5062	Remote Similarity	NPC488309
0.5058	Remote Similarity	NPC484829
0.5055	Remote Similarity	NPC265699
0.5035	Remote Similarity	NPC480420
0.5033	Remote Similarity	NPC60557
0.5033	Remote Similarity	NPC76972
0.5033	Remote Similarity	NPC313110
0.5033	Remote Similarity	NPC469782
0.5033	Remote Similarity	NPC207738
0.5033	Remote Similarity	NPC67857
0.5033	Remote Similarity	NPC204414
0.5033	Remote Similarity	NPC481078
0.5032	Remote Similarity	NPC475209
0.5031	Remote Similarity	NPC484942
0.5028	Remote Similarity	NPC324933
0.5027	Remote Similarity	NPC488204

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485563 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7434
0.1-0.2	1683
0.2-0.3	31
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