NPASS Compound

Natural Product: NPC263134

Natural Product ID	NPC263134
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DIDYPHWQPNJNGI-AHVPPGFMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11622299
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 201211 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 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 -2.3405 -9.6063 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 -4.2709 -12.0477 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 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 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20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 35 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 6 44 46 1 0 46 47 1 0 47 48 1 0 34 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 67 72 1 0 66 73 1 0 65 74 1 0 61 75 1 0 60 76 1 0 59 77 1 0 58 78 1 0 54 79 1 0 53 80 1 0 52 81 1 0 51 82 1 0 33 83 1 0 11 84 1 0 10 85 1 0 5 86 1 0 4 87 1 0 3 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 92 95 1 0 91 96 1 0 90 97 1 0 7 2 1 0 14 9 1 0 25 18 1 0 44 26 1 0 79 50 1 0 94 89 1 0 47 18 1 0 75 57 1 0 42 29 1 0 71 64 1 0 39 30 1 0 1 98 1 0 1 99 1 0 1100 1 0 2101 1 1 3102 1 6 4103 1 1 5104 1 1 6105 1 6 9106 1 1 10107 1 6 11108 1 6 12109 1 0 12110 1 0 14111 1 6 19112 1 0 19113 1 0 20114 1 0 20115 1 0 22116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 23121 1 0 24122 1 0 24123 1 0 25124 1 1 27125 1 0 28126 1 0 28127 1 0 29128 1 6 31129 1 0 31130 1 0 31131 1 0 32132 1 0 32133 1 0 33134 1 6 34135 1 6 36136 1 0 36137 1 0 36138 1 0 37139 1 0 37140 1 0 38141 1 0 39142 1 6 40143 1 0 40144 1 0 41145 1 0 41146 1 0 43147 1 0 43148 1 0 43149 1 0 45150 1 0 45151 1 0 45152 1 0 46153 1 0 46154 1 0 47155 1 1 48156 1 0 50157 1 6 51158 1 1 52159 1 6 53160 1 1 54161 1 6 55162 1 0 55163 1 0 57164 1 6 58165 1 1 59166 1 6 60167 1 1 61168 1 6 62169 1 0 62170 1 0 64171 1 6 65172 1 1 66173 1 6 67174 1 1 68175 1 6 69176 1 0 69177 1 0 70178 1 0 72179 1 0 73180 1 0 74181 1 0 76182 1 0 77183 1 0 78184 1 0 80185 1 0 81186 1 0 82187 1 0 83188 1 0 84189 1 0 85190 1 0 86191 1 0 87192 1 0 89193 1 1 90194 1 6 91195 1 1 92196 1 6 93197 1 0 93198 1 0 95199 1 0 96200 1 0 97201 1 0 M END

Standard InCHIKey	DIDYPHWQPNJNGI-AHVPPGFMSA-N
Standard InCHI	InChI=1S/C64H104O33/c1-23-49(94-54-44(80)35(71)27(68)18-86-54)43(79)48(84)55(90-23)95-50-36(72)28(69)19-87-57(50)97-58(85)64-13-12-59(2,3)14-25(64)24-8-9-33-60(4)15-26(67)51(61(5,22-66)32(60)10-11-62(33,6)63(24,7)16-34(64)70)96-56-47(83)42(78)39(75)31(93-56)21-89-53-46(82)41(77)38(74)30(92-53)20-88-52-45(81)40(76)37(73)29(17-65)91-52/h8,23,25-57,65-84H,9-22H2,1-7H3/t23-,25-,26-,27+,28-,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-,60-,61-,62+,63+,64+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@@](C)(CO)[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](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O1)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1400.65	Volume:	1306.183 ? Van der Waals volume.
Dense:	1.072	LogP:	-0.505 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.403 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.249 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	63.0
TPSA:	532.43 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	20.0	Rings:	11.0
Heavy Atoms:	33.0

MedChem Properties

QED Drug-Likeness Score:	0.039	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.89	Fsp³:	0.953
MCE-18:	243.6 ? 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:	0.668	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? 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:	0.352	Promiscuous compounds:	0.112

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.363	MDCK Permeability:	-4.869
Pgp-inhibitor:	0.0	Pgp-substrate:	0.99
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):	0.999
20% Bioavailability (F20%):	0.247	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.003
Plasma Protein Binding (PPB):	44.743%	Volume Distribution (VD):	-0.248
Fu:	29.363% ? 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:	0.054
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):

-1.27

Half-life (T1/2):

5.121

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.554	Drug-induced Liver Injury (DILI):	0.892
AMES Toxicity:	0.99	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:	0.511	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.01	RPMI-8226 Immunitoxicity:	0.562
A549 Cytotoxicity:	0.974	Hek293 Cytotoxicity:	0.332
BCF:	0.946 ? 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:	3.334 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.839 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.793 ? 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
NPO214	Platycodon grandiflorus	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO214	Platycodon grandiflorus	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO214	Platycodon grandiflorus	Species	Campanulaceae	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

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

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 NPC263134 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	23392
0.1-0.2	22119
0.2-0.3	3135
0.3-0.4	728
0.4-0.5	294
0.5-0.6	128
0.6-0.7	35
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8762	High Similarity	NPC815
0.8125	Intermediate Similarity	NPC480423
0.8034	Intermediate Similarity	NPC144644
0.8034	Intermediate Similarity	NPC170407
0.7982	Intermediate Similarity	NPC104137
0.7982	Intermediate Similarity	NPC26626
0.7769	Intermediate Similarity	NPC68767
0.7692	Intermediate Similarity	NPC473452
0.7438	Intermediate Similarity	NPC37860
0.7395	Intermediate Similarity	NPC13998
0.7373	Intermediate Similarity	NPC85154
0.725	Intermediate Similarity	NPC286457
0.72	Intermediate Similarity	NPC293031
0.7196	Intermediate Similarity	NPC480420
0.7177	Intermediate Similarity	NPC142151
0.7167	Intermediate Similarity	NPC237191
0.7143	Intermediate Similarity	NPC153673
0.7054	Intermediate Similarity	NPC488517
0.7008	Intermediate Similarity	NPC51099
0.6977	Remote Similarity	NPC275225
0.6975	Remote Similarity	NPC480419
0.6916	Remote Similarity	NPC475208
0.6846	Remote Similarity	NPC480421
0.6797	Remote Similarity	NPC102505
0.6797	Remote Similarity	NPC488514
0.6726	Remote Similarity	NPC164389
0.6641	Remote Similarity	NPC33012
0.6641	Remote Similarity	NPC220160
0.6641	Remote Similarity	NPC267694
0.664	Remote Similarity	NPC470876
0.6615	Remote Similarity	NPC110385
0.6614	Remote Similarity	NPC309223
0.6579	Remote Similarity	NPC488526
0.6567	Remote Similarity	NPC489208
0.6565	Remote Similarity	NPC8524
0.656	Remote Similarity	NPC480418
0.6525	Remote Similarity	NPC485563
0.648	Remote Similarity	NPC473386
0.6452	Remote Similarity	NPC471577
0.6364	Remote Similarity	NPC489209
0.6293	Remote Similarity	NPC305267
0.625	Remote Similarity	NPC471580
0.624	Remote Similarity	NPC283417
0.624	Remote Similarity	NPC200049
0.6216	Remote Similarity	NPC1046
0.6183	Remote Similarity	NPC70809
0.6129	Remote Similarity	NPC123522
0.6104	Remote Similarity	NPC488513
0.6094	Remote Similarity	NPC57484
0.6087	Remote Similarity	NPC295371
0.6048	Remote Similarity	NPC76972
0.6048	Remote Similarity	NPC469782
0.6048	Remote Similarity	NPC204414
0.6029	Remote Similarity	NPC485562
0.5966	Remote Similarity	NPC63159
0.5952	Remote Similarity	NPC475899
0.5909	Remote Similarity	NPC202828
0.5909	Remote Similarity	NPC119592
0.5906	Remote Similarity	NPC135904
0.5897	Remote Similarity	NPC473343
0.5891	Remote Similarity	NPC4749
0.5882	Remote Similarity	NPC232237
0.5878	Remote Similarity	NPC23020
0.5877	Remote Similarity	NPC179434
0.5865	Remote Similarity	NPC298034
0.5865	Remote Similarity	NPC71065
0.5854	Remote Similarity	NPC241909
0.5809	Remote Similarity	NPC480417
0.5778	Remote Similarity	NPC224381
0.5776	Remote Similarity	NPC139894
0.5762	Remote Similarity	NPC472270
0.5762	Remote Similarity	NPC112492
0.5758	Remote Similarity	NPC475514
0.5726	Remote Similarity	NPC69811
0.5714	Remote Similarity	NPC293330
0.5669	Remote Similarity	NPC60557
0.5669	Remote Similarity	NPC67857
0.5662	Remote Similarity	NPC482010
0.5659	Remote Similarity	NPC123199
0.5645	Remote Similarity	NPC481079
0.5639	Remote Similarity	NPC41061
0.5639	Remote Similarity	NPC227551
0.5615	Remote Similarity	NPC100639
0.561	Remote Similarity	NPC64715
0.5606	Remote Similarity	NPC21691
0.5593	Remote Similarity	NPC150400
0.5586	Remote Similarity	NPC329893
0.5573	Remote Similarity	NPC25663
0.5565	Remote Similarity	NPC238935
0.5556	Remote Similarity	NPC236638
0.5556	Remote Similarity	NPC207738
0.5556	Remote Similarity	NPC294453
0.5556	Remote Similarity	NPC305981
0.5547	Remote Similarity	NPC300419
0.5538	Remote Similarity	NPC475209
0.5537	Remote Similarity	NPC117714
0.5517	Remote Similarity	NPC484831
0.5517	Remote Similarity	NPC29069
0.5515	Remote Similarity	NPC261506
0.5515	Remote Similarity	NPC302543
0.5515	Remote Similarity	NPC4328
0.5504	Remote Similarity	NPC79643
0.5476	Remote Similarity	NPC295823
0.5476	Remote Similarity	NPC174720
0.5476	Remote Similarity	NPC475467
0.5447	Remote Similarity	NPC105800
0.5441	Remote Similarity	NPC481081
0.5435	Remote Similarity	NPC478823
0.542	Remote Similarity	NPC155410
0.5414	Remote Similarity	NPC481080
0.5411	Remote Similarity	NPC484830
0.541	Remote Similarity	NPC30289
0.5396	Remote Similarity	NPC250247
0.5391	Remote Similarity	NPC11242
0.5374	Remote Similarity	NPC472268
0.5372	Remote Similarity	NPC263756
0.5368	Remote Similarity	NPC65105
0.5366	Remote Similarity	NPC473383
0.5349	Remote Similarity	NPC185466
0.5339	Remote Similarity	NPC48499
0.5333	Remote Similarity	NPC480424
0.5333	Remote Similarity	NPC476774
0.5329	Remote Similarity	NPC311178
0.531	Remote Similarity	NPC475177
0.5306	Remote Similarity	NPC297950
0.5282	Remote Similarity	NPC480422
0.528	Remote Similarity	NPC475504
0.5267	Remote Similarity	NPC233223
0.5267	Remote Similarity	NPC183816
0.5267	Remote Similarity	NPC43589
0.526	Remote Similarity	NPC488619
0.5252	Remote Similarity	NPC476775
0.525	Remote Similarity	NPC488204
0.5246	Remote Similarity	NPC76497
0.5246	Remote Similarity	NPC213674
0.5246	Remote Similarity	NPC469946
0.5242	Remote Similarity	NPC102439
0.5238	Remote Similarity	NPC488515
0.5231	Remote Similarity	NPC288205
0.5231	Remote Similarity	NPC51465
0.5227	Remote Similarity	NPC284449
0.5221	Remote Similarity	NPC265841
0.5221	Remote Similarity	NPC476780
0.5203	Remote Similarity	NPC112352
0.52	Remote Similarity	NPC484829
0.5194	Remote Similarity	NPC481078
0.519	Remote Similarity	NPC322904
0.518	Remote Similarity	NPC476991
0.5161	Remote Similarity	NPC104071
0.5152	Remote Similarity	NPC192600
0.5147	Remote Similarity	NPC484943
0.5145	Remote Similarity	NPC476779
0.5132	Remote Similarity	NPC475584
0.5132	Remote Similarity	NPC475152
0.5128	Remote Similarity	NPC472269
0.5111	Remote Similarity	NPC488560
0.5106	Remote Similarity	NPC51564
0.5099	Remote Similarity	NPC475394
0.5097	Remote Similarity	NPC222951
0.5082	Remote Similarity	NPC473373
0.5077	Remote Similarity	NPC31838
0.5076	Remote Similarity	NPC475287
0.5076	Remote Similarity	NPC610204
0.5075	Remote Similarity	NPC257211
0.5075	Remote Similarity	NPC603137
0.5072	Remote Similarity	NPC258617
0.5064	Remote Similarity	NPC475444
0.5064	Remote Similarity	NPC473679
0.5062	Remote Similarity	NPC324933
0.5043	Remote Similarity	NPC48249
0.5039	Remote Similarity	NPC297263
0.5038	Remote Similarity	NPC210729
0.5038	Remote Similarity	NPC82931
0.5037	Remote Similarity	NPC475160
0.5037	Remote Similarity	NPC473714
0.5036	Remote Similarity	NPC43550
0.5033	Remote Similarity	NPC300655
0.5033	Remote Similarity	NPC13989
0.5033	Remote Similarity	NPC196874
0.5032	Remote Similarity	NPC478559
0.5032	Remote Similarity	NPC478560
0.5031	Remote Similarity	NPC488201

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC263134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7626
0.1-0.2	1482
0.2-0.3	39
0.3-0.4	3
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