NPASS Compound

Natural Product: NPC79477

Natural Product ID	NPC79477
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UJFKTEIDORFVQS-QFJIGNLWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5321426
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0000676] Taxanes and derivatives

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 97101 0 0 0 0 0 0 0 0999 V2000 -1.9695 3.4726 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 2.7972 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 2.2225 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 1.6529 -1.2017 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9212 0.3972 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0416 -0.7880 -0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7529 -0.9310 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 -2.0016 -0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1230 -3.2897 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -3.0987 0.9299 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6051 -1.9866 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4210 -3.0767 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -4.0447 0.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.7820 0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4169 -0.1332 -0.5154 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7080 1.3087 -0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4608 1.7510 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 2.6905 1.4688 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3929 2.2610 2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 3.0396 3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 4.1923 3.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 2.5490 4.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.3014 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.0987 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 3.6594 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 1.5024 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -0.7925 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -1.2639 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -1.1168 -2.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -1.9169 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -2.0790 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -2.7040 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 -3.1853 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 -3.0224 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 -2.3983 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -1.7572 2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -1.4209 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -1.2958 3.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -1.2181 4.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -2.1618 -1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -2.3518 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -2.4243 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 -2.4805 -2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 0.1534 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 0.2151 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 0.5140 2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 -0.0278 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 1.5194 -2.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 2.1345 -3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 2.8389 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 2.0381 -4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 4.1815 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 4.2314 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 2.9122 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 2.3002 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.6878 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 -0.1915 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 -1.9114 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -0.9962 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -1.9036 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -4.0884 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -3.5591 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -3.1502 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -3.2229 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -3.2200 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.0568 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -0.1962 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 2.3074 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 0.9233 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 3.7299 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 3.3724 5.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 1.9941 4.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 1.8325 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 3.0071 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 1.2529 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 2.0403 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 4.1328 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 4.3455 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 3.5983 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 0.9614 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -1.7161 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -2.8337 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -3.6758 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 -3.3764 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -2.2631 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -1.3190 5.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -1.9100 4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -0.1844 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 -1.8985 -2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 -2.0879 -3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 -3.5490 -3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -0.1475 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 0.8892 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -0.9078 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 1.2438 -5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 3.0322 -5.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 1.8291 -5.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 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 2 0 20 22 1 0 16 23 1 0 23 24 1 0 23 25 1 0 16 26 1 6 15 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 11 36 1 1 36 37 1 0 37 38 2 0 37 39 1 0 8 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 5 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 4 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 18 2 1 0 35 30 1 0 23 3 1 0 14 6 1 0 13 10 1 0 1 52 1 0 1 53 1 0 1 54 1 0 4 55 1 6 5 56 1 1 7 57 1 0 7 58 1 0 7 59 1 0 8 60 1 1 9 61 1 0 9 62 1 0 10 63 1 1 12 64 1 0 12 65 1 0 14 66 1 1 15 67 1 6 17 68 1 0 17 69 1 0 18 70 1 1 22 71 1 0 22 72 1 0 22 73 1 0 24 74 1 0 24 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 25 79 1 0 26 80 1 0 31 81 1 0 32 82 1 0 33 83 1 0 34 84 1 0 35 85 1 0 39 86 1 0 39 87 1 0 39 88 1 0 43 89 1 0 43 90 1 0 43 91 1 0 47 92 1 0 47 93 1 0 47 94 1 0 51 95 1 0 51 96 1 0 51 97 1 0 M END

Standard InCHIKey	UJFKTEIDORFVQS-QFJIGNLWSA-N
Standard InCHI	InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31+,32-,35+,36-,37+/m0/s1
SMILES	CC1=C2[C@H]([C@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)C)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

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
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23265441]
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7561894]
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7908950]
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23840	Taxus x media	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23840	Taxus x media	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23840	Taxus x media	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5067	Taxus baccata	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23840	Taxus x media	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23840	Taxus x media	Species	Taxaceae	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 NPC79477 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	8495
0.1-0.2	37652
0.2-0.3	3055
0.3-0.4	559
0.4-0.5	24
0.5-0.6	65
0.6-0.7	7
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
0.6667	Remote Similarity	NPC605573
0.6588	Remote Similarity	NPC209592
0.6364	Remote Similarity	NPC271295
0.6235	Remote Similarity	NPC473760
0.6163	Remote Similarity	NPC125882
0.6092	Remote Similarity	NPC474935
0.6061	Remote Similarity	NPC473490
0.5957	Remote Similarity	NPC48599
0.59	Remote Similarity	NPC478328
0.5862	Remote Similarity	NPC38696
0.5842	Remote Similarity	NPC473558
0.5789	Remote Similarity	NPC603140
0.5732	Remote Similarity	NPC188968
0.5556	Remote Similarity	NPC217918
0.5495	Remote Similarity	NPC155329
0.5495	Remote Similarity	NPC114357
0.549	Remote Similarity	NPC473300
0.549	Remote Similarity	NPC36607
0.5488	Remote Similarity	NPC274643
0.5437	Remote Similarity	NPC327699
0.5393	Remote Similarity	NPC478951
0.5385	Remote Similarity	NPC471623
0.5385	Remote Similarity	NPC208553
0.5385	Remote Similarity	NPC181964
0.5385	Remote Similarity	NPC307628
0.5385	Remote Similarity	NPC473400
0.5385	Remote Similarity	NPC603171
0.5376	Remote Similarity	NPC259144
0.5376	Remote Similarity	NPC219419
0.5354	Remote Similarity	NPC471493
0.5333	Remote Similarity	NPC33372
0.5333	Remote Similarity	NPC67246
0.5333	Remote Similarity	NPC324251
0.5333	Remote Similarity	NPC206211
0.5315	Remote Similarity	NPC472392
0.5315	Remote Similarity	NPC116862
0.5288	Remote Similarity	NPC321072
0.5288	Remote Similarity	NPC215892
0.5288	Remote Similarity	NPC242662
0.5288	Remote Similarity	NPC102167
0.5288	Remote Similarity	NPC488127
0.5283	Remote Similarity	NPC487360
0.5283	Remote Similarity	NPC479182
0.5283	Remote Similarity	NPC479180
0.5283	Remote Similarity	NPC471629
0.5283	Remote Similarity	NPC306001
0.5275	Remote Similarity	NPC197037
0.5275	Remote Similarity	NPC229545
0.5275	Remote Similarity	NPC248265
0.5275	Remote Similarity	NPC134685
0.5238	Remote Similarity	NPC453583
0.5238	Remote Similarity	NPC317882
0.5225	Remote Similarity	NPC289383
0.5221	Remote Similarity	NPC472391
0.5189	Remote Similarity	NPC471754
0.5189	Remote Similarity	NPC479183
0.5189	Remote Similarity	NPC479181
0.5185	Remote Similarity	NPC471606
0.5185	Remote Similarity	NPC275170
0.5175	Remote Similarity	NPC479185
0.5161	Remote Similarity	NPC473611
0.5161	Remote Similarity	NPC11588
0.5138	Remote Similarity	NPC486061
0.5138	Remote Similarity	NPC486060
0.5109	Remote Similarity	NPC20255
0.5109	Remote Similarity	NPC91730
0.5109	Remote Similarity	NPC609501
0.5094	Remote Similarity	NPC191193
0.5091	Remote Similarity	NPC487361
0.5088	Remote Similarity	NPC479186
0.5086	Remote Similarity	NPC479184
0.5055	Remote Similarity	NPC311825

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC79477 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3016
0.1-0.2	5930
0.2-0.3	191
0.3-0.4	1
0.4-0.5	4
0.5-0.6	7
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
0.66	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD8435	Phase 4
0.5566	Remote Similarity	NPD8434	Phase 2
0.5437	Remote Similarity	NPD8424	Phase 3
0.5405	Remote Similarity	NPD8404	Phase 2
0.5385	Remote Similarity	NPD8485	Phase 4
0.5288	Remote Similarity	NPD8360	Approved
0.5288	Remote Similarity	NPD8361	Phase 4

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