NPASS Compound

Natural Product: NPC191410

Natural Product ID	NPC191410
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VRFWJSCLROXBBW-FUHHSGJXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	73146
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 3D 108113 0 0 0 0 0 0 0 0999 V2000 -7.2605 -2.7451 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0376 -1.6948 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4571 -0.6201 -0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.4977 0.4006 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3863 1.4083 0.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4607 1.9704 -1.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2041 2.7679 -1.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5045 4.2076 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 4.1758 -2.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 2.6611 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 1.2935 -0.1382 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8674 1.0625 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 0.4702 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5937 1.3962 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.3797 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 0.0200 1.5295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3242 -0.2309 2.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.9524 0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3953 -2.3306 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -2.3085 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -1.2284 0.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4072 -1.8220 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 0.0821 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0840 1.0762 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 0.8099 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -0.1152 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -0.2848 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3240 0.9458 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 1.6229 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 2.1524 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 2.7652 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4157 0.6075 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -0.5167 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -1.1562 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9220 -2.1838 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -2.4024 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -1.0767 -0.0849 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7472 -0.7504 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 -2.0180 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 -2.0244 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 -2.8065 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -0.8572 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -1.0745 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -1.9480 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5189 0.8578 -1.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1344 2.4656 1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4688 -1.9206 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9216 -3.5427 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -2.3422 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2909 -3.2302 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 0.2353 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2820 0.8310 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3864 2.5348 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 2.3253 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 4.7241 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9569 4.7565 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 4.2223 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8168 0.9680 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 0.3403 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 2.4343 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 1.2794 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 1.5809 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 2.2127 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 0.4116 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 0.0373 3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -1.2590 3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -0.6497 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -2.6972 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -3.0768 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -3.2967 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -2.0903 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -1.2802 2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -2.8875 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -1.9619 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.5099 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 2.1371 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 1.1244 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 1.4650 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -0.8674 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3617 0.5851 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 1.6679 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 3.2603 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 1.7559 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 1.9045 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3924 2.3942 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0823 3.0796 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 3.6024 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2113 0.2302 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8466 1.0893 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 -1.3034 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 -0.2511 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -1.8944 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -3.1902 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -3.1731 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -2.6423 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -0.1451 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -0.2122 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.6909 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -3.6025 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -0.1532 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -1.3599 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -1.9303 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 -1.6977 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -2.8640 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -2.1147 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3628 0.3913 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8197 3.1841 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 -1.4959 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 6 34 39 1 1 39 40 2 0 39 41 1 0 18 42 1 0 42 43 1 0 42 44 1 0 6 45 1 0 5 46 1 0 2 47 1 0 11 4 1 0 42 13 1 0 23 16 1 0 37 26 1 0 37 21 1 0 34 27 1 0 1 48 1 0 1 49 1 0 1 50 1 0 4 51 1 1 5 52 1 1 6 53 1 1 7 54 1 6 8 55 1 0 8 56 1 0 9 57 1 0 11 58 1 6 13 59 1 6 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 17 64 1 0 17 65 1 0 17 66 1 0 18 67 1 6 19 68 1 0 19 69 1 0 20 70 1 0 20 71 1 0 22 72 1 0 22 73 1 0 22 74 1 0 23 75 1 6 24 76 1 0 24 77 1 0 25 78 1 0 27 79 1 1 28 80 1 0 28 81 1 0 30 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 38 96 1 0 38 97 1 0 38 98 1 0 41 99 1 0 43100 1 0 43101 1 0 43102 1 0 44103 1 0 44104 1 0 44105 1 0 45106 1 0 46107 1 0 47108 1 0 M END

Standard InCHIKey	VRFWJSCLROXBBW-FUHHSGJXSA-N
Standard InCHI	InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1
SMILES	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO14975	Adenanthera pavonina	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14975	Adenanthera pavonina	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14975	Adenanthera pavonina	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14975	Adenanthera pavonina	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
IC50	1

Activity Type	# Activity
Individual protein	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	18300.0	nM	PMID[35276425]

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 NPC191410 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	20949
0.1-0.2	24798
0.2-0.3	2947
0.3-0.4	778
0.4-0.5	273
0.5-0.6	76
0.6-0.7	24
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8353	Intermediate Similarity	NPC76999
0.8065	Intermediate Similarity	NPC119794
0.7528	Intermediate Similarity	NPC164194
0.7412	Intermediate Similarity	NPC606107
0.7396	Intermediate Similarity	NPC73829
0.7283	Intermediate Similarity	NPC25605
0.7128	Intermediate Similarity	NPC488561
0.7033	Intermediate Similarity	NPC475472
0.7021	Intermediate Similarity	NPC109079
0.6961	Remote Similarity	NPC280941
0.6961	Remote Similarity	NPC235772
0.6907	Remote Similarity	NPC114304
0.6842	Remote Similarity	NPC127056
0.6771	Remote Similarity	NPC472949
0.6705	Remote Similarity	NPC204407
0.6701	Remote Similarity	NPC22956
0.6632	Remote Similarity	NPC12288
0.6471	Remote Similarity	NPC79718
0.6463	Remote Similarity	NPC120840
0.6444	Remote Similarity	NPC283849
0.6373	Remote Similarity	NPC257468
0.6346	Remote Similarity	NPC75318
0.6304	Remote Similarity	NPC286347
0.6224	Remote Similarity	NPC56713
0.6224	Remote Similarity	NPC59804
0.619	Remote Similarity	NPC324875
0.619	Remote Similarity	NPC292677
0.6176	Remote Similarity	NPC180550
0.6176	Remote Similarity	NPC35405
0.6132	Remote Similarity	NPC488564
0.6129	Remote Similarity	NPC31839
0.6082	Remote Similarity	NPC270667
0.6019	Remote Similarity	NPC62725
0.598	Remote Similarity	NPC469945
0.596	Remote Similarity	NPC136877
0.5938	Remote Similarity	NPC284807
0.5938	Remote Similarity	NPC473538
0.5914	Remote Similarity	NPC28198
0.5914	Remote Similarity	NPC476123
0.5904	Remote Similarity	NPC480946
0.5904	Remote Similarity	NPC130577
0.5904	Remote Similarity	NPC142415
0.5904	Remote Similarity	NPC102683
0.5842	Remote Similarity	NPC114441
0.5833	Remote Similarity	NPC270768
0.5833	Remote Similarity	NPC59263
0.5833	Remote Similarity	NPC210106
0.581	Remote Similarity	NPC139044
0.5755	Remote Similarity	NPC481082
0.5755	Remote Similarity	NPC164419
0.5752	Remote Similarity	NPC166422
0.5752	Remote Similarity	NPC219180
0.5752	Remote Similarity	NPC251263
0.5743	Remote Similarity	NPC174679
0.5743	Remote Similarity	NPC279554
0.5728	Remote Similarity	NPC80843
0.5714	Remote Similarity	NPC104400
0.5714	Remote Similarity	NPC10320
0.5682	Remote Similarity	NPC296164
0.5657	Remote Similarity	NPC475611
0.5652	Remote Similarity	NPC54636
0.5648	Remote Similarity	NPC276093
0.5647	Remote Similarity	NPC275809
0.5631	Remote Similarity	NPC6377
0.5631	Remote Similarity	NPC208381
0.5618	Remote Similarity	NPC96580
0.5596	Remote Similarity	NPC323359
0.5581	Remote Similarity	NPC158141
0.5567	Remote Similarity	NPC100383
0.5517	Remote Similarity	NPC298554
0.5505	Remote Similarity	NPC145899
0.5465	Remote Similarity	NPC84319
0.5465	Remote Similarity	NPC52021
0.5465	Remote Similarity	NPC599947
0.5455	Remote Similarity	NPC294112
0.5446	Remote Similarity	NPC480939
0.5408	Remote Similarity	NPC242611
0.5402	Remote Similarity	NPC231063
0.5402	Remote Similarity	NPC282395
0.5402	Remote Similarity	NPC110308
0.537	Remote Similarity	NPC471383
0.5287	Remote Similarity	NPC182797
0.5287	Remote Similarity	NPC282616
0.5287	Remote Similarity	NPC52169
0.5287	Remote Similarity	NPC488562
0.5259	Remote Similarity	NPC323341
0.5259	Remote Similarity	NPC133818
0.5258	Remote Similarity	NPC57362
0.5238	Remote Similarity	NPC604575
0.5227	Remote Similarity	NPC481360
0.5221	Remote Similarity	NPC475486
0.5217	Remote Similarity	NPC200788
0.5172	Remote Similarity	NPC198664
0.5165	Remote Similarity	NPC488521
0.5164	Remote Similarity	NPC161717
0.5161	Remote Similarity	NPC601365
0.513	Remote Similarity	NPC288205
0.513	Remote Similarity	NPC51465
0.513	Remote Similarity	NPC476992
0.5128	Remote Similarity	NPC243680
0.5122	Remote Similarity	NPC111466
0.5114	Remote Similarity	NPC121798
0.5114	Remote Similarity	NPC234346
0.5056	Remote Similarity	NPC106112
0.5056	Remote Similarity	NPC261935
0.5055	Remote Similarity	NPC608622
0.5054	Remote Similarity	NPC474727
0.5049	Remote Similarity	NPC480938
0.5047	Remote Similarity	NPC488516

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC191410 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6049
0.1-0.2	3032
0.2-0.3	59
0.3-0.4	10
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