NPASS Compound

Natural Product: NPC483822

Natural Product ID	NPC483822
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	FXZKDRVSINFUOY-GNFMRZGLSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	21124255
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001125] Steroid lactones [CHEMONTID:0001555] Cardenolides and derivatives [CHEMONTID:0001559] Cardenolide glycosides 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 84 89 0 0 0 0 0 0 0 0999 V2000 -5.8432 -2.4390 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3328 -1.0140 1.0398 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5803 -0.3217 -0.2592 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7769 1.1704 0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5567 1.7173 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 0.6104 1.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5392 -0.3271 1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 0.0919 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 0.2273 0.6325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0106 -1.1792 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -1.1261 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.4192 -0.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0317 -1.3345 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -0.8283 -2.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 0.9211 -0.5969 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2004 1.9591 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 2.1425 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.8708 -0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5907 -0.2698 0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3790 -1.5580 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -1.2812 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -0.3154 -0.1844 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1520 -1.1073 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 0.2781 0.7329 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8678 1.5207 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 2.0602 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 0.8465 -0.7628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0737 0.8820 -2.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6173 -0.5162 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -0.7088 2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0051 -1.5206 2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 -1.8739 3.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 -1.8376 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -1.2646 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 0.9939 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9241 1.2535 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9635 1.8968 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8103 -0.7622 -0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.5011 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 -3.1768 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 -2.7222 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3391 -1.1380 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8296 -0.4980 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 1.6524 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 2.4766 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 2.1917 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 1.0244 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 0.7348 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.6006 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -1.8287 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -0.5629 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 -2.1645 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -2.3377 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -1.4964 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.6717 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 1.1708 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 2.9421 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.7754 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 2.9752 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 2.3402 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 0.8777 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -0.0383 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -2.3675 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -1.7511 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -0.8428 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -2.2363 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -0.9579 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -2.1710 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -0.7381 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 0.7465 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 2.2029 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 1.2224 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 2.9383 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 2.2642 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 0.7209 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.3200 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 -0.5935 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -2.1493 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 0.6867 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 2.0696 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 2.9213 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2683 1.2498 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8071 1.9533 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 -1.7107 -1.0522 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 6 13 14 1 0 12 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 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 24 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 15 35 1 0 4 36 1 0 36 37 1 0 3 38 1 0 7 2 1 0 35 9 1 0 19 12 1 0 27 22 1 0 34 29 1 0 27 18 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 1 3 43 1 6 4 44 1 6 5 45 1 0 5 46 1 0 6 47 1 1 9 48 1 1 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 13 53 1 0 13 54 1 0 14 55 1 0 15 56 1 6 16 57 1 0 16 58 1 0 17 59 1 0 17 60 1 0 18 61 1 6 19 62 1 1 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 1 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 28 75 1 0 30 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 37 81 1 0 37 82 1 0 37 83 1 0 38 84 1 0 M END

Standard InCHIKey	FXZKDRVSINFUOY-GNFMRZGLSA-N
Standard InCHI	InChI=1S/C30H46O8/c1-17-27(33)24(35-3)14-26(37-17)38-20-6-10-29(16-31)19(13-20)4-5-23-22(29)7-9-28(2)21(8-11-30(23,28)34)18-12-25(32)36-15-18/h12,17,19-24,26-27,31,33-34H,4-11,13-16H2,1-3H3/t17-,19-,20+,21-,22+,23-,24+,26+,27-,28-,29-,30+/m1/s1
SMILES	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(CO)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)OC)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
NPO40196	Maquira calophylla	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3655796]

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
ED50	1

Activity Type	# Activity
Cell line	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
NPT91	Cell line	KB	Homo sapiens	ED50	=	0.013	ug ml-1	PMID[3655796]

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 NPC483822 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	12545
0.1-0.2	32581
0.2-0.3	4415
0.3-0.4	79
0.4-0.5	106
0.5-0.6	72
0.6-0.7	39
0.7-0.8	0
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8442	Intermediate Similarity	NPC84949
0.8442	Intermediate Similarity	NPC480562
0.8442	Intermediate Similarity	NPC74945
0.8442	Intermediate Similarity	NPC31354
0.8442	Intermediate Similarity	NPC69576
0.7778	Intermediate Similarity	NPC305574
0.7407	Intermediate Similarity	NPC34390
0.7317	Intermediate Similarity	NPC76572
0.7317	Intermediate Similarity	NPC193382
0.7229	Intermediate Similarity	NPC180079
0.7195	Intermediate Similarity	NPC77299
0.7195	Intermediate Similarity	NPC480906
0.6988	Remote Similarity	NPC99080
0.6889	Remote Similarity	NPC486135
0.6889	Remote Similarity	NPC486137
0.6744	Remote Similarity	NPC484202
0.6667	Remote Similarity	NPC480910
0.6667	Remote Similarity	NPC480909
0.6556	Remote Similarity	NPC32177
0.6556	Remote Similarity	NPC469756
0.6556	Remote Similarity	NPC275901
0.6548	Remote Similarity	NPC471633
0.6517	Remote Similarity	NPC103534
0.6517	Remote Similarity	NPC44899
0.6517	Remote Similarity	NPC304260
0.6517	Remote Similarity	NPC29639
0.6512	Remote Similarity	NPC199428
0.6512	Remote Similarity	NPC109448
0.6512	Remote Similarity	NPC152615
0.6512	Remote Similarity	NPC310341
0.6458	Remote Similarity	NPC486136
0.6437	Remote Similarity	NPC250556
0.6437	Remote Similarity	NPC484212
0.6383	Remote Similarity	NPC329986
0.6383	Remote Similarity	NPC140092
0.6364	Remote Similarity	NPC93883
0.6207	Remote Similarity	NPC5311
0.6207	Remote Similarity	NPC477580
0.618	Remote Similarity	NPC471353
0.617	Remote Similarity	NPC55532
0.6163	Remote Similarity	NPC99620
0.6136	Remote Similarity	NPC480914
0.6122	Remote Similarity	NPC329636
0.6076	Remote Similarity	NPC222875
0.6076	Remote Similarity	NPC25177
0.6044	Remote Similarity	NPC72260
0.6023	Remote Similarity	NPC469750
0.6	Remote Similarity	NPC486143
0.6	Remote Similarity	NPC475419
0.6	Remote Similarity	NPC486142
0.6	Remote Similarity	NPC486149
0.5977	Remote Similarity	NPC473852
0.5938	Remote Similarity	NPC232785
0.5938	Remote Similarity	NPC486139
0.5876	Remote Similarity	NPC486146
0.587	Remote Similarity	NPC480907
0.5842	Remote Similarity	NPC120390
0.5833	Remote Similarity	NPC125077
0.5816	Remote Similarity	NPC486138
0.5816	Remote Similarity	NPC276838
0.5789	Remote Similarity	NPC240070
0.5769	Remote Similarity	NPC474423
0.575	Remote Similarity	NPC480913
0.5745	Remote Similarity	NPC30483
0.5745	Remote Similarity	NPC470897
0.5686	Remote Similarity	NPC74259
0.5684	Remote Similarity	NPC236973
0.5684	Remote Similarity	NPC292467
0.5682	Remote Similarity	NPC474418
0.5667	Remote Similarity	NPC6108
0.5667	Remote Similarity	NPC89514
0.5644	Remote Similarity	NPC486144
0.5644	Remote Similarity	NPC486145
0.5644	Remote Similarity	NPC486147
0.5644	Remote Similarity	NPC486148
0.5631	Remote Similarity	NPC474908
0.5625	Remote Similarity	NPC188234
0.5556	Remote Similarity	NPC146857
0.5556	Remote Similarity	NPC196429
0.5556	Remote Similarity	NPC486129
0.5495	Remote Similarity	NPC486126
0.5495	Remote Similarity	NPC157376
0.5495	Remote Similarity	NPC142066
0.5495	Remote Similarity	NPC480915
0.5495	Remote Similarity	NPC603972
0.549	Remote Similarity	NPC475590
0.5481	Remote Similarity	NPC486134
0.5481	Remote Similarity	NPC486141
0.5464	Remote Similarity	NPC603096
0.5429	Remote Similarity	NPC486150
0.5385	Remote Similarity	NPC84987
0.5376	Remote Similarity	NPC290693
0.5368	Remote Similarity	NPC329905
0.5326	Remote Similarity	NPC479356
0.5326	Remote Similarity	NPC479355
0.5319	Remote Similarity	NPC179412
0.5319	Remote Similarity	NPC471356
0.5275	Remote Similarity	NPC99728
0.5275	Remote Similarity	NPC87250
0.5275	Remote Similarity	NPC244402
0.5275	Remote Similarity	NPC50305
0.5269	Remote Similarity	NPC10823
0.5253	Remote Similarity	NPC475629
0.5244	Remote Similarity	NPC268829
0.5244	Remote Similarity	NPC295110
0.5213	Remote Similarity	NPC88668
0.5189	Remote Similarity	NPC329675
0.5189	Remote Similarity	NPC194716
0.5161	Remote Similarity	NPC17896
0.5161	Remote Similarity	NPC469755
0.5161	Remote Similarity	NPC284406
0.5161	Remote Similarity	NPC197707
0.5161	Remote Similarity	NPC251866
0.5155	Remote Similarity	NPC173555
0.5152	Remote Similarity	NPC475556
0.5152	Remote Similarity	NPC311706
0.5152	Remote Similarity	NPC486130
0.5149	Remote Similarity	NPC469749
0.5104	Remote Similarity	NPC268326
0.5104	Remote Similarity	NPC153085
0.51	Remote Similarity	NPC486127
0.506	Remote Similarity	NPC187302
0.505	Remote Similarity	NPC208193

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC483822 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5565
0.1-0.2	3473
0.2-0.3	97
0.3-0.4	1
0.4-0.5	3
0.5-0.6	5
0.6-0.7	4
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
0.6889	Remote Similarity	NPD8377	Phase 4
0.6437	Remote Similarity	NPD7507	Pre-clinical
0.6364	Remote Similarity	NPD7516	Pre-clinical
0.6044	Remote Similarity	NPD8294	Phase 4
0.5938	Remote Similarity	NPD8378	Pre-clinical
0.5938	Remote Similarity	NPD8379	Approved
0.5376	Remote Similarity	NPD8335	Phase 4
0.5161	Remote Similarity	NPD7319	Approved
0.5155	Remote Similarity	NPD8296	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