NPASS Compound

Natural Product: NPC486131

Natural Product ID	NPC486131
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LPAGVDZPVKVBJH-FQWOUSDZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	127029130
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides

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 124131 0 0 0 0 0 0 0 0999 V2000 2.4388 1.3119 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 1.1434 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7839 -0.1054 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7291 -0.8399 -1.1852 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6039 -1.1402 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0995 0.1359 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7880 1.2477 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 0.2172 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 0.2279 1.3541 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8899 1.4677 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 1.1753 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 0.3534 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8085 -0.7576 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3388 -2.0426 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 -2.3593 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5809 -1.1562 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2000 -0.0373 0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0658 1.1888 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1018 1.0073 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9190 -0.2346 -0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9796 -0.3329 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4508 -0.2721 0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8556 -1.7488 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5364 -2.3898 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0346 -1.4685 -0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2586 -2.1110 -1.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5584 0.6487 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4336 1.5469 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6667 2.3000 2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8751 3.2407 3.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5238 1.8196 1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8872 0.7933 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -0.9619 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 1.2334 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -1.8567 -0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -1.9493 -1.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -1.8715 -3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 0.2390 -1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -0.2231 -0.6318 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7314 -1.2009 -1.5686 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2325 -0.5512 -2.8361 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3629 0.9448 -2.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9687 1.0238 -1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6233 2.3506 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1682 2.4684 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1547 1.5780 0.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4644 2.2575 1.1063 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4917 1.1680 1.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9354 -0.2096 1.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5649 -0.3401 1.8142 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5892 -0.9869 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1407 -0.0302 4.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8041 0.7963 1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0458 -0.8257 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3414 1.4276 2.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8347 3.2722 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 0.8034 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 1.6059 -3.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -0.7726 -3.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -1.9691 -0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 1.5910 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 0.4280 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 2.1745 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 2.0178 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -0.7050 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.1147 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 -1.7807 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 0.0839 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.1753 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 2.1569 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 2.0532 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 2.1506 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6403 0.6711 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -0.4030 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -2.0078 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 -2.8680 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7103 -2.4513 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -3.2888 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -0.8834 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -0.4016 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4467 2.0813 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 1.5016 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7786 1.8732 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6130 0.8439 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5121 -0.8907 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1710 0.6762 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8605 -0.9142 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6190 -0.1682 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7042 -2.0229 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0272 -1.9699 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7695 -3.4017 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8786 -2.3953 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 -2.7848 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5433 1.6932 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4719 -0.1493 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9066 1.0218 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -1.0746 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -1.8748 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 0.7514 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -1.5248 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -0.9792 -3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -2.7392 -3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -1.7320 -3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -0.7958 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -1.9188 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 -0.8949 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 1.4368 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7055 0.2229 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 3.1321 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2965 2.5615 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 0.8518 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3350 2.7049 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1416 1.2510 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6253 -0.8230 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0182 -1.0945 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2905 -1.8440 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -1.2512 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1061 -0.1732 4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4434 -1.6266 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1652 0.8788 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2172 3.3010 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 1.2224 -3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -0.0634 -4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 -1.7464 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 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 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 22 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 13 33 1 0 12 34 1 6 5 35 1 0 4 36 1 0 36 37 1 0 3 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 49 54 1 0 48 55 1 0 47 56 1 0 43 57 1 0 42 58 1 0 41 59 1 0 40 60 1 0 7 2 1 0 33 9 1 0 57 39 1 0 17 12 1 0 25 20 1 0 32 27 1 0 53 46 1 0 25 16 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 6 3 65 1 1 4 66 1 6 5 67 1 1 6 68 1 1 9 69 1 1 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 13 74 1 6 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 6 17 80 1 1 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 21 85 1 0 21 86 1 0 21 87 1 0 22 88 1 1 23 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 26 93 1 0 28 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 35100 1 0 37101 1 0 37102 1 0 37103 1 0 39104 1 1 40105 1 6 41106 1 6 42107 1 1 43108 1 6 44109 1 0 44110 1 0 46111 1 6 47112 1 1 48113 1 6 49114 1 1 50115 1 6 51116 1 0 51117 1 0 52118 1 0 54119 1 0 55120 1 0 56121 1 0 58122 1 0 59123 1 0 60124 1 0 M END

Standard InCHIKey	LPAGVDZPVKVBJH-FQWOUSDZSA-N
Standard InCHI	InChI=1S/C41H64O19/c1-17-34(60-37-32(49)30(47)28(45)25(59-37)16-55-36-31(48)29(46)27(44)24(14-42)58-36)35(53-3)33(50)38(56-17)57-20-6-10-40(51)19(13-20)4-5-23-22(40)7-9-39(2)21(8-11-41(23,39)52)18-12-26(43)54-15-18/h12,17,19-25,27-38,42,44-52H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,25+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O)OC)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)O2)O)O)O)O1)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
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26714048]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39027575]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8402	Thevetia peruviana	Species	Apocynaceae	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	4

Activity Type	# Activity
Cell line	1
Non-molecular	2
Others	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
NPT1312	Cell line	SW1990	Homo sapiens	IC50	>	10000.0	nM	PMID[26714048]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	10000.0	nM	PMID[26714048]
NPT27	Others	Unspecified	n.a.	IC50	>	10000.0	nM	PMID[26714048]

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 NPC486131 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	14788
0.1-0.2	30111
0.2-0.3	4031
0.3-0.4	742
0.4-0.5	85
0.5-0.6	45
0.6-0.7	32
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9286	High Similarity	NPC486130
0.7979	Intermediate Similarity	NPC486128
0.7895	Intermediate Similarity	NPC486144
0.7895	Intermediate Similarity	NPC486145
0.7895	Intermediate Similarity	NPC486147
0.7895	Intermediate Similarity	NPC486136
0.7895	Intermediate Similarity	NPC486148
0.7576	Intermediate Similarity	NPC486133
0.734	Intermediate Similarity	NPC486127
0.7263	Intermediate Similarity	NPC486143
0.7263	Intermediate Similarity	NPC486135
0.7263	Intermediate Similarity	NPC486142
0.7263	Intermediate Similarity	NPC486137
0.7263	Intermediate Similarity	NPC486149
0.7255	Intermediate Similarity	NPC474423
0.7212	Intermediate Similarity	NPC486152
0.7188	Intermediate Similarity	NPC232785
0.7188	Intermediate Similarity	NPC486139
0.6979	Remote Similarity	NPC475629
0.697	Remote Similarity	NPC486132
0.6863	Remote Similarity	NPC475419
0.6842	Remote Similarity	NPC30483
0.6842	Remote Similarity	NPC470897
0.6733	Remote Similarity	NPC479360
0.6733	Remote Similarity	NPC479359
0.6635	Remote Similarity	NPC486140
0.6635	Remote Similarity	NPC486134
0.6635	Remote Similarity	NPC486141
0.6571	Remote Similarity	NPC486150
0.6538	Remote Similarity	NPC120390
0.6522	Remote Similarity	NPC486129
0.6476	Remote Similarity	NPC474908
0.6476	Remote Similarity	NPC194716
0.6355	Remote Similarity	NPC488945
0.6355	Remote Similarity	NPC488946
0.6346	Remote Similarity	NPC475590
0.6154	Remote Similarity	NPC479357
0.6139	Remote Similarity	NPC231518
0.6139	Remote Similarity	NPC488944
0.6117	Remote Similarity	NPC329986
0.6117	Remote Similarity	NPC140092
0.6105	Remote Similarity	NPC5311
0.6105	Remote Similarity	NPC77299
0.6105	Remote Similarity	NPC480906
0.61	Remote Similarity	NPC236973
0.61	Remote Similarity	NPC32177
0.61	Remote Similarity	NPC469756
0.61	Remote Similarity	NPC275901
0.6042	Remote Similarity	NPC480914
0.604	Remote Similarity	NPC188234
0.5962	Remote Similarity	NPC486146
0.5905	Remote Similarity	NPC486138
0.5905	Remote Similarity	NPC276838
0.5882	Remote Similarity	NPC480910
0.5882	Remote Similarity	NPC480909
0.5833	Remote Similarity	NPC84987
0.5825	Remote Similarity	NPC610296
0.581	Remote Similarity	NPC146857
0.58	Remote Similarity	NPC480907
0.5794	Remote Similarity	NPC488943
0.5794	Remote Similarity	NPC488942
0.5728	Remote Similarity	NPC32793
0.5728	Remote Similarity	NPC116075
0.5728	Remote Similarity	NPC240070
0.5676	Remote Similarity	NPC329784
0.5636	Remote Similarity	NPC74259
0.5631	Remote Similarity	NPC292467
0.5619	Remote Similarity	NPC125077
0.5586	Remote Similarity	NPC329675
0.5577	Remote Similarity	NPC479353
0.5577	Remote Similarity	NPC479354
0.5556	Remote Similarity	NPC76572
0.5556	Remote Similarity	NPC193382
0.5524	Remote Similarity	NPC264336
0.5524	Remote Similarity	NPC488941
0.5524	Remote Similarity	NPC488940
0.5439	Remote Similarity	NPC488947
0.5429	Remote Similarity	NPC475556
0.5429	Remote Similarity	NPC311706
0.5421	Remote Similarity	NPC469749
0.5408	Remote Similarity	NPC99620
0.5327	Remote Similarity	NPC59288
0.53	Remote Similarity	NPC469750
0.5229	Remote Similarity	NPC247190
0.52	Remote Similarity	NPC196429
0.5149	Remote Similarity	NPC157376
0.5149	Remote Similarity	NPC142066
0.5149	Remote Similarity	NPC603972
0.5146	Remote Similarity	NPC305574
0.51	Remote Similarity	NPC99728
0.51	Remote Similarity	NPC87250
0.51	Remote Similarity	NPC244402
0.51	Remote Similarity	NPC50305
0.5098	Remote Similarity	NPC243196
0.5044	Remote Similarity	NPC479358

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486131 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6036
0.1-0.2	3026
0.2-0.3	69
0.3-0.4	9
0.4-0.5	8
0.5-0.6	0
0.6-0.7	1
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
0.6139	Remote Similarity	NPD8033	Approved

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