NPASS Compound

Natural Product: NPC607755

Natural Product ID	NPC607755
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PNDHMMQVMNVWPV-VFUWXHBOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1080280
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 87 91 0 0 0 0 0 0 0 0999 V2000 2.9410 -3.6967 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -2.8166 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -3.2599 -2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 -1.3691 -0.7634 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9480 -0.9768 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -0.4470 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 0.2342 0.9224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6005 1.4189 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 2.2394 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4342 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 4.2987 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 3.7640 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 0.6469 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 1.1631 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.2514 0.8091 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1484 -0.9862 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -0.2224 -0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6751 -1.1296 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -0.7166 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -0.2384 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9277 -0.0348 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3476 1.0775 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 -1.3307 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 -1.4659 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -1.2853 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8962 -1.0762 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -0.1512 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 -0.5600 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 1.0855 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -0.0403 0.7198 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8639 0.9951 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 1.6435 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 0.8779 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2257 1.9004 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 -0.9023 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0471 -4.7765 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -3.4607 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -2.5314 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -4.2379 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -3.2234 -3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -0.8390 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -1.8574 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -0.1730 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -1.2678 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 0.3176 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 2.0744 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 1.2786 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 5.2872 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 4.5352 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 3.8698 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 1.5377 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -0.1027 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 2.2151 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 1.1084 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -1.9284 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -0.8811 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.0814 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6147 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -2.1567 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -1.1932 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -1.6823 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -0.0817 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -1.1260 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 2.0664 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 1.1625 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 0.8285 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -1.2166 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -2.2137 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -2.5295 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -0.8486 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4082 -2.2470 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1531 -0.7641 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 -0.5697 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -1.5362 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 0.1716 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 0.7479 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 1.6139 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 1.7859 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -1.0324 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 0.5850 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 1.7609 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 1.9714 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 2.6344 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 1.4816 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 2.5366 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 2.6621 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -1.6129 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 6 17 35 1 0 35 4 1 0 35 7 1 0 33 15 1 0 33 20 1 0 30 21 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 6 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 8 46 1 0 8 47 1 0 11 48 1 0 11 49 1 0 11 50 1 0 13 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 16 55 1 0 16 56 1 0 16 57 1 0 17 58 1 6 18 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 20 63 1 1 22 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 0 24 70 1 0 25 71 1 1 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 29 77 1 0 29 78 1 0 30 79 1 1 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 34 84 1 0 34 85 1 0 34 86 1 0 35 87 1 1 M END

Standard InCHIKey	PNDHMMQVMNVWPV-VFUWXHBOSA-N
Standard InCHI	InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-35-21(3)33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(34)28(4,5)24(29)12-15-31(25,30)8/h22-27,34H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1
SMILES	C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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
NPO18233	Capparis sepiaria	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16849	Melaleuca linariifolia	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16849	Melaleuca linariifolia	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18233	Capparis sepiaria	Species	Capparaceae	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	17
Activity	1
Inhibition	1
GI50	6
ED50	1

Activity Type	# Activity
Cell line	17
Organism	4
Non-molecular	5

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
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	11380.0	nM	PMID[20451375]
NPT1216	Cell line	FaDu	Homo sapiens	IC50	=	13950.0	nM	PMID[20451375]
NPT660	Cell line	SW480	Homo sapiens	IC50	=	13680.0	nM	PMID[20451375]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	10960.0	nM	PMID[20451375]
NPT81	Cell line	A549	Homo sapiens	IC50	=	14370.0	nM	PMID[20451375]
NPT579	Cell line	DLD-1	Homo sapiens	IC50	=	13120.0	nM	PMID[20451375]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	10710.0	nM	PMID[20451375]
NPT90	Cell line	DU-145	Homo sapiens	GI50	=	7.6	ug.mL-1	PMID[24694263]
NPT168	Cell line	P388	Mus musculus	ED50	=	0.805	ug ml-1	PMID[24694263]
NPT763	Cell line	SW-1736	Homo sapiens	IC50	=	11950.0	nM	PMID[20451375]
NPT762	Cell line	A-431	Homo sapiens	IC50	=	12190.0	nM	PMID[20451375]
NPT1215	Cell line	8505C	Homo sapiens	IC50	=	14740.0	nM	PMID[20451375]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	11740.0	nM	PMID[20451375]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	17980.0	nM	PMID[20451375]
NPT83	Cell line	MCF7	Homo sapiens	GI50	=	3.0	ug.mL-1	PMID[24694263]
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	=	2.5	ug.mL-1	PMID[24694263]
NPT395	Cell line	SF-268	Homo sapiens	GI50	=	4.0	ug.mL-1	PMID[24694263]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	12870.0	nM	PMID[20451375]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	15840.0	nM	PMID[20451375]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	15540.0	nM	PMID[20451375]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	4.1	ug.mL-1	PMID[24694263]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	5.0	ug.mL-1	PMID[24694263]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	<	50.0	%	PMID[25927586]
NPT29631	Organism	Semliki Forest virus	Semliki Forest virus	IC50	=	12022.64	nM	PMID[19839605]
NPT29631	Organism	Semliki Forest virus	Semliki Forest virus	Activity	=	3.0	%	PMID[19839605]
NPT29631	Organism	Semliki Forest virus	Semliki Forest virus	IC50	=	12100.0	nM	PMID[19839605]

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 NPC607755 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	20319
0.1-0.2	24072
0.2-0.3	4761
0.3-0.4	573
0.4-0.5	70
0.5-0.6	44
0.6-0.7	13
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
0.7797	Intermediate Similarity	NPC289486
0.6885	Remote Similarity	NPC12774
0.6842	Remote Similarity	NPC192638
0.6842	Remote Similarity	NPC25511
0.6842	Remote Similarity	NPC600137
0.6833	Remote Similarity	NPC74595
0.6833	Remote Similarity	NPC264665
0.6825	Remote Similarity	NPC304194
0.65	Remote Similarity	NPC231256
0.65	Remote Similarity	NPC178383
0.6333	Remote Similarity	NPC104387
0.629	Remote Similarity	NPC246956
0.629	Remote Similarity	NPC269396
0.6129	Remote Similarity	NPC93662
0.5968	Remote Similarity	NPC248830
0.5968	Remote Similarity	NPC212241
0.5821	Remote Similarity	NPC483720
0.5806	Remote Similarity	NPC144075
0.5781	Remote Similarity	NPC119355
0.5714	Remote Similarity	NPC42853
0.5645	Remote Similarity	NPC97534
0.5645	Remote Similarity	NPC195155
0.5625	Remote Similarity	NPC602784
0.5588	Remote Similarity	NPC33768
0.5556	Remote Similarity	NPC78067
0.5556	Remote Similarity	NPC278091
0.5556	Remote Similarity	NPC301226
0.5455	Remote Similarity	NPC126993
0.5424	Remote Similarity	NPC232112
0.541	Remote Similarity	NPC142712
0.5397	Remote Similarity	NPC185536
0.5385	Remote Similarity	NPC5767
0.5385	Remote Similarity	NPC296701
0.5385	Remote Similarity	NPC475742
0.5385	Remote Similarity	NPC218616
0.5362	Remote Similarity	NPC481321
0.5323	Remote Similarity	NPC480925
0.5323	Remote Similarity	NPC48079
0.5312	Remote Similarity	NPC91573
0.5312	Remote Similarity	NPC202540
0.5312	Remote Similarity	NPC14112
0.5294	Remote Similarity	NPC477578
0.5238	Remote Similarity	NPC606606
0.5231	Remote Similarity	NPC58631
0.5231	Remote Similarity	NPC237460
0.5217	Remote Similarity	NPC201406
0.5181	Remote Similarity	NPC478270
0.5181	Remote Similarity	NPC478271
0.5156	Remote Similarity	NPC102708
0.5152	Remote Similarity	NPC211009
0.5152	Remote Similarity	NPC201725
0.5147	Remote Similarity	NPC49599
0.5147	Remote Similarity	NPC49627
0.5143	Remote Similarity	NPC473742
0.5143	Remote Similarity	NPC112009
0.5077	Remote Similarity	NPC240235
0.5075	Remote Similarity	NPC305835
0.5075	Remote Similarity	NPC86305

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC607755 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6742
0.1-0.2	2290
0.2-0.3	112
0.3-0.4	5
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