NPASS Compound

Natural Product: NPC609198

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 102108 0 0 0 0 0 0 0 0999 V2000 5.3144 2.1412 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 2.0028 -0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2519 1.6500 -0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.4347 0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2748 0.7833 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 1.4796 0.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4993 1.7721 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 1.5771 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 0.1276 -1.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3878 -0.5578 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 0.1565 -0.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7426 0.6065 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 -0.3703 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 -0.7400 -0.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4842 -1.8805 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2286 0.4361 0.3134 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6559 0.5128 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6609 0.3541 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9286 0.4890 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1039 0.4040 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6476 0.7354 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2431 0.7632 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 0.1574 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 -0.2532 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 -1.1612 0.7091 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7537 -2.4603 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 -1.1762 0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1092 -1.5521 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.7265 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -0.4832 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2615 -0.8584 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 0.5682 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.5351 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.9331 1.8008 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3143 2.1744 2.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 0.9547 0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5145 1.0271 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -0.0555 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8963 -0.6684 1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 -1.8340 1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9283 -2.7052 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7945 -2.0480 3.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7554 -1.4550 0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0816 -2.5380 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 -0.2416 -0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4558 0.7443 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2488 0.3253 -0.7253 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7725 -0.0389 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 2.5069 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 2.9416 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 1.2307 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 3.0052 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 2.3627 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 2.4315 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 2.8454 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 1.2047 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 1.8559 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 2.2557 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.1897 -3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -1.1440 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -1.2557 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 0.9392 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 1.6000 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 0.7034 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 -1.3015 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6394 0.1315 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5267 -1.4884 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3342 -2.7382 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3760 -2.2595 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6849 1.3652 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5769 0.1528 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0199 0.0251 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9199 1.7579 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7262 -0.6635 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2649 1.1068 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 -0.7627 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 0.6548 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -3.1440 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -1.9167 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -2.5398 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -0.7729 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 -2.5147 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -2.0615 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -1.5447 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.0471 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 1.1367 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -0.5409 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 0.7007 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 0.1715 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 2.7806 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -0.0353 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -0.8801 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8217 -2.4085 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 -3.5475 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 -3.1910 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -1.6676 3.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6400 -1.3948 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2000 -2.2664 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0586 -0.4002 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0255 1.6352 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 1.4464 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 0.6678 -2.6679 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 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 4 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 36 2 1 0 47 38 1 0 32 6 1 0 30 9 1 0 27 11 1 0 25 14 1 0 22 17 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 1 4 53 1 1 6 54 1 1 7 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 10 59 1 0 10 60 1 0 10 61 1 0 11 62 1 1 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 15 67 1 0 15 68 1 0 15 69 1 0 16 70 1 1 18 71 1 0 22 72 1 0 22 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 26 78 1 0 27 79 1 6 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 1 35 90 1 0 36 91 1 6 38 92 1 6 40 93 1 6 41 94 1 0 41 95 1 0 42 96 1 0 43 97 1 1 44 98 1 0 45 99 1 6 46100 1 0 47101 1 6 48102 1 0 M END

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

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 NPC609198 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	16762
0.1-0.2	28066
0.2-0.3	4290
0.3-0.4	546
0.4-0.5	62
0.5-0.6	63
0.6-0.7	49
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475556
1.0	High Similarity	NPC311706
0.8481	Intermediate Similarity	NPC84987
0.7841	Intermediate Similarity	NPC475629
0.7766	Intermediate Similarity	NPC329675
0.7753	Intermediate Similarity	NPC125077
0.7528	Intermediate Similarity	NPC32793
0.7528	Intermediate Similarity	NPC116075
0.747	Intermediate Similarity	NPC99728
0.747	Intermediate Similarity	NPC87250
0.747	Intermediate Similarity	NPC244402
0.747	Intermediate Similarity	NPC50305
0.7349	Intermediate Similarity	NPC474418
0.7333	Intermediate Similarity	NPC608063
0.7263	Intermediate Similarity	NPC475590
0.7204	Intermediate Similarity	NPC146857
0.7113	Intermediate Similarity	NPC120390
0.6941	Remote Similarity	NPC158344
0.6939	Remote Similarity	NPC74259
0.6809	Remote Similarity	NPC208193
0.6705	Remote Similarity	NPC157376
0.6705	Remote Similarity	NPC142066
0.6705	Remote Similarity	NPC603972
0.6702	Remote Similarity	NPC264336
0.67	Remote Similarity	NPC194716
0.6667	Remote Similarity	NPC236973
0.6667	Remote Similarity	NPC32177
0.6667	Remote Similarity	NPC469756
0.6667	Remote Similarity	NPC275901
0.6632	Remote Similarity	NPC59288
0.6596	Remote Similarity	NPC188234
0.6562	Remote Similarity	NPC469749
0.6517	Remote Similarity	NPC5311
0.6517	Remote Similarity	NPC77299
0.6517	Remote Similarity	NPC17896
0.6517	Remote Similarity	NPC469755
0.6517	Remote Similarity	NPC284406
0.6517	Remote Similarity	NPC34390
0.6517	Remote Similarity	NPC480906
0.6517	Remote Similarity	NPC197707
0.6517	Remote Similarity	NPC251866
0.6495	Remote Similarity	NPC247190
0.6444	Remote Similarity	NPC480914
0.6374	Remote Similarity	NPC77319
0.6374	Remote Similarity	NPC471351
0.6374	Remote Similarity	NPC471355
0.6364	Remote Similarity	NPC475219
0.6344	Remote Similarity	NPC72260
0.6327	Remote Similarity	NPC329986
0.6327	Remote Similarity	NPC140092
0.6264	Remote Similarity	NPC243196
0.6238	Remote Similarity	NPC329636
0.617	Remote Similarity	NPC480907
0.6122	Remote Similarity	NPC486143
0.6122	Remote Similarity	NPC486135
0.6122	Remote Similarity	NPC486142
0.6122	Remote Similarity	NPC486137
0.6122	Remote Similarity	NPC486149
0.6061	Remote Similarity	NPC232785
0.6061	Remote Similarity	NPC486139
0.6058	Remote Similarity	NPC117445
0.6058	Remote Similarity	NPC308262
0.6044	Remote Similarity	NPC219085
0.6042	Remote Similarity	NPC30483
0.6042	Remote Similarity	NPC470897
0.6022	Remote Similarity	NPC146456
0.5979	Remote Similarity	NPC292467
0.5962	Remote Similarity	NPC475419
0.5918	Remote Similarity	NPC480910
0.5918	Remote Similarity	NPC240070
0.5918	Remote Similarity	NPC480909
0.5914	Remote Similarity	NPC76572
0.5914	Remote Similarity	NPC193382
0.5905	Remote Similarity	NPC474908
0.5888	Remote Similarity	NPC474423
0.5842	Remote Similarity	NPC486146
0.58	Remote Similarity	NPC55532
0.5784	Remote Similarity	NPC486138
0.5784	Remote Similarity	NPC276838
0.5769	Remote Similarity	NPC486144
0.5769	Remote Similarity	NPC486145
0.5769	Remote Similarity	NPC486147
0.5769	Remote Similarity	NPC486136
0.5769	Remote Similarity	NPC486148
0.5761	Remote Similarity	NPC99620
0.5758	Remote Similarity	NPC486130
0.5729	Remote Similarity	NPC471354
0.5729	Remote Similarity	NPC27507
0.57	Remote Similarity	NPC486127
0.57	Remote Similarity	NPC610296
0.5684	Remote Similarity	NPC180079
0.5638	Remote Similarity	NPC469750
0.5625	Remote Similarity	NPC9499
0.5625	Remote Similarity	NPC471360
0.5625	Remote Similarity	NPC469751
0.5625	Remote Similarity	NPC471361
0.5625	Remote Similarity	NPC86159
0.5625	Remote Similarity	NPC469752
0.5625	Remote Similarity	NPC469754
0.5625	Remote Similarity	NPC70542
0.5591	Remote Similarity	NPC471633
0.5556	Remote Similarity	NPC329784
0.5532	Remote Similarity	NPC309034
0.5474	Remote Similarity	NPC6108
0.5474	Remote Similarity	NPC89514
0.5463	Remote Similarity	NPC486134
0.5463	Remote Similarity	NPC486141
0.5455	Remote Similarity	NPC173555
0.5429	Remote Similarity	NPC486132
0.5429	Remote Similarity	NPC486131
0.5417	Remote Similarity	NPC10823
0.5413	Remote Similarity	NPC486150
0.5377	Remote Similarity	NPC486128
0.5321	Remote Similarity	NPC486140
0.5294	Remote Similarity	NPC97487
0.5253	Remote Similarity	NPC193893
0.5208	Remote Similarity	NPC196429
0.5208	Remote Similarity	NPC484211
0.5204	Remote Similarity	NPC83287
0.5155	Remote Similarity	NPC480915
0.5152	Remote Similarity	NPC483822
0.5152	Remote Similarity	NPC471353
0.5135	Remote Similarity	NPC486133
0.5114	Remote Similarity	NPC72772
0.5104	Remote Similarity	NPC473852
0.5096	Remote Similarity	NPC231518
0.5096	Remote Similarity	NPC488944
0.5049	Remote Similarity	NPC40749
0.5043	Remote Similarity	NPC486152

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC609198 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6396
0.1-0.2	2655
0.2-0.3	75
0.3-0.4	11
0.4-0.5	2
0.5-0.6	7
0.6-0.7	2
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
0.6517	Remote Similarity	NPD7319	Approved
0.6344	Remote Similarity	NPD8294	Phase 4
0.58	Remote Similarity	NPD8377	Phase 4
0.5455	Remote Similarity	NPD8296	Phase 4
0.5361	Remote Similarity	NPD8335	Phase 4
0.5306	Remote Similarity	NPD8380	Approved
0.5204	Remote Similarity	NPD7327	Approved
0.5204	Remote Similarity	NPD7328	Phase 4
0.5096	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