NPASS Compound

Natural Product: NPC30489

Natural Product ID	NPC30489
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	FJXNINQGUTYPNE-DTMIVEEQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5319612
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0002321] Cycloartanols 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 85 89 0 0 0 0 0 0 0 0999 V2000 5.1787 2.1802 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.4352 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 1.6673 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 -0.0024 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -0.8770 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.4759 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 -0.2656 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -0.9274 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -2.4152 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 -2.9701 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -0.3441 -0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3175 -1.1337 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.6925 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -1.1675 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -2.3939 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.6627 0.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6345 -1.7166 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -1.1534 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 0.0095 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 0.3181 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4461 -0.7891 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 0.3658 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 1.6032 -0.7527 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9978 1.7920 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 1.9828 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 1.1198 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7075 1.6839 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 0.7174 0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7852 1.3843 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 1.2576 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -0.1912 0.7577 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0824 -0.3663 2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 2.6255 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 1.5218 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 2.6851 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 2.9884 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 1.9522 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 1.3002 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 2.7714 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 1.2969 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 -0.4700 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 -1.9516 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.0453 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -1.5545 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -0.7764 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 0.8170 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -0.7316 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -3.0043 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -2.7109 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -3.7365 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 0.6774 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -1.8743 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -0.4451 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -1.4516 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -2.8128 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -2.1251 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -3.0336 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -3.0116 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -0.6639 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -2.4380 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -2.3532 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -0.8202 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -1.9473 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.3566 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5358 -1.7244 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -0.9314 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 -0.4274 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 -0.2033 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5453 -0.0639 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5996 1.4045 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0501 1.5637 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2878 2.7101 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 0.9528 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 1.8707 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 3.0493 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 1.2603 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 2.7430 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 1.0440 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 2.4970 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 1.9453 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 1.5870 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -1.3567 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -0.1945 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.4831 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 3.4061 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 26 25 1 6 26 27 1 0 28 27 1 1 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 23 33 1 0 31 11 1 0 31 14 1 0 28 16 1 0 26 19 1 0 28 26 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 10 50 1 0 11 51 1 6 12 52 1 0 12 53 1 0 13 54 1 0 13 55 1 0 15 56 1 0 15 57 1 0 15 58 1 0 16 59 1 1 17 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 22 70 1 0 23 71 1 6 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 27 76 1 0 27 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 32 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 M END

Standard InCHIKey	FJXNINQGUTYPNE-DTMIVEEQSA-N
Standard InCHI	InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22?,23-,24?,25+,26+,28-,29?,30-,31+/m1/s1
SMILES	CC(C)C(=C)CCC(CO)[C@H]1CCC2(C)[C@@H]3CCC4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)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
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	2007; 2008	DOI[10.1007/s11746-010-1589-7]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	cotyledon	n.a.	PMID[11283027]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	fruits	n.a.	n.a.	PMID[12467621]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	seed	n.a.	PMID[12670184]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	root	n.a.	PMID[16212233]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	seed	n.a.	PMID[21348467]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[22537213]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	root bark	n.a.	n.a.	PMID[23282106]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	Root Bark	n.a.	n.a.	PMID[26982999]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Peanut Skins	n.a.	n.a.	PMID[28231711]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[36431807]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	fruits	n.a.	n.a.	PMID[9090870]
NPO765	Holarrhena pubescens	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Seed	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Oil	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Leaf	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.		n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO765	Holarrhena pubescens	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Oils	n.a.		Database[Phenol-Explorer]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Seeds	n.a.		Database[Phenol-Explorer]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO765	Holarrhena pubescens	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO765	Holarrhena pubescens	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO765	Holarrhena pubescens	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

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 NPC30489 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	27527
0.1-0.2	19630
0.2-0.3	2275
0.3-0.4	332
0.4-0.5	50
0.5-0.6	27
0.6-0.7	14
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC70982
0.7959	Intermediate Similarity	NPC254509
0.7692	Intermediate Similarity	NPC230704
0.6538	Remote Similarity	NPC607543
0.6481	Remote Similarity	NPC472342
0.6415	Remote Similarity	NPC331618
0.6415	Remote Similarity	NPC257191
0.6415	Remote Similarity	NPC196358
0.6296	Remote Similarity	NPC200243
0.6296	Remote Similarity	NPC604180
0.625	Remote Similarity	NPC67872
0.6071	Remote Similarity	NPC49168
0.6071	Remote Similarity	NPC5046
0.6038	Remote Similarity	NPC41577
0.6	Remote Similarity	NPC85346
0.6	Remote Similarity	NPC65897
0.6	Remote Similarity	NPC80237
0.5965	Remote Similarity	NPC76518
0.5926	Remote Similarity	NPC299948
0.5926	Remote Similarity	NPC241085
0.5893	Remote Similarity	NPC470830
0.5893	Remote Similarity	NPC479659
0.5862	Remote Similarity	NPC195489
0.5789	Remote Similarity	NPC473279
0.5738	Remote Similarity	NPC483817
0.5714	Remote Similarity	NPC82623
0.569	Remote Similarity	NPC472341
0.5614	Remote Similarity	NPC195530
0.5614	Remote Similarity	NPC273366
0.5593	Remote Similarity	NPC12722
0.5517	Remote Similarity	NPC22133
0.55	Remote Similarity	NPC89747
0.55	Remote Similarity	NPC73875
0.5323	Remote Similarity	NPC18384
0.5246	Remote Similarity	NPC473238
0.5246	Remote Similarity	NPC134481
0.5238	Remote Similarity	NPC307776
0.5156	Remote Similarity	NPC195366
0.5156	Remote Similarity	NPC114743
0.5152	Remote Similarity	NPC146937
0.5079	Remote Similarity	NPC110923
0.5079	Remote Similarity	NPC476186
0.5079	Remote Similarity	NPC74296
0.5077	Remote Similarity	NPC488286

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC30489 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7998
0.1-0.2	1115
0.2-0.3	35
0.3-0.4	2
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