NPASS Compound

Natural Product: NPC482518

Natural Product ID	NPC482518
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JYBGGQMQVGIZRB-AKQGLDKGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44566523
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 80 83 0 0 0 0 0 0 0 0999 V2000 4.4780 3.1546 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 2.4569 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 1.1720 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 0.3086 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -0.7233 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -1.8224 -0.3486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3659 -1.6294 -0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7262 -3.0311 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -2.6504 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.2312 -1.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6089 -0.3644 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -0.9074 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.0834 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.5615 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.2062 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -1.1449 -0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6883 -2.1189 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.1915 0.6346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2300 -1.0665 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 1.2933 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 1.7148 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 2.1471 0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8829 1.1298 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 1.8557 -1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 0.1221 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 0.5239 -0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6509 -0.7132 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -1.4364 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -2.5027 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 2.3522 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -2.9741 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -2.7724 1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -4.2368 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 3.2170 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 3.0109 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 2.7294 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 4.2416 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 0.6637 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 0.1160 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 1.0770 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -1.2200 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -0.2272 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -2.2806 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -1.1424 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -3.5541 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -3.5552 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -2.7362 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -3.3591 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -0.9455 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 0.4584 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 0.0351 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 0.3614 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 1.6958 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 1.0194 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 0.2855 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -2.7578 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -1.5585 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -2.6230 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 -1.8712 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -0.8528 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -1.4544 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 2.2068 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 0.8872 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 2.6344 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 0.9788 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 3.1510 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 1.1557 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 2.6253 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 2.3505 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 -0.8026 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7505 0.5617 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 -0.1367 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 1.2567 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 -1.4247 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 -0.3938 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 3.0787 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -4.7923 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.5554 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 3.3859 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 4.1674 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 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 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 13 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 22 30 1 0 6 31 1 0 31 32 2 0 31 33 1 0 2 34 1 0 16 7 1 0 26 18 1 0 16 10 1 0 28 12 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 6 7 44 1 6 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 11 49 1 0 11 50 1 0 11 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 17 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 6 24 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 25 72 1 0 26 73 1 6 27 74 1 0 27 75 1 0 30 76 1 0 33 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 M END

Standard InCHIKey	JYBGGQMQVGIZRB-AKQGLDKGSA-N
Standard InCHI	InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h9,19-20,23-24,32H,8,10-17H2,1-7H3,(H,33,34)/t19-,20-,23+,24+,28-,29-,30+/m1/s1
SMILES	CC(=CCC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3=O)O)C(=O)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	470.34	Volume:	517.825 ? Van der Waals volume.
Dense:	0.908	LogP:	3.718 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.087 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.215 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	23.0
TPSA:	74.6 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	2.0	Rings:	4.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.437	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.804	Fsp³:	0.8
MCE-18:	83.111 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.861	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.023 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.456	Promiscuous compounds:	0.278

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.286	MDCK Permeability:	-4.931
Pgp-inhibitor:	0.002	Pgp-substrate:	0.212
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.002
20% Bioavailability (F20%):	0.245	30% Bioavailability (F30%):	0.017
50% Bioavailability (F50%):	0.887

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.193	MRP1:	0.996
Plasma Protein Binding (PPB):	91.026%	Volume Distribution (VD):	-0.386
Fu:	7.958% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.994
OATP1B3 inhibitor:	0.895	BCRP inhibitor:	0.009
BSEP inhibitor:	0.629

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.003
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.097	CYP3A4-substrate:	0.959
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.004
HLM stability:	0.001 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

7.622

Half-life (T1/2):

0.584

ADMET: Toxicity

hERG Blockers:	0.008	hERG Blockers (10um):	0.041
Human Hepatotoxicity (H-HT):	0.664	Drug-induced Liver Injury (DILI):	0.188
AMES Toxicity:	0.253	Rat Oral Acute Toxicity:	0.152
Maximum Recommended Daily Dose:	0.186	Skin Sensitization:	0.999
Carcinogencity:	0.751	Eye Corrosion:	0.287
Eye Irritation:	0.944	Respiratory Toxicity:	0.743
Drug-induced Neurotoxicity:	0.015	Ototoxicity:	0.631
Hematotoxicity:	0.645	Drug-induced Nephrotoxicity:	0.948
Genotoxicity:	0.123	RPMI-8226 Immunitoxicity:	0.068
A549 Cytotoxicity:	0.086	Hek293 Cytotoxicity:	0.084
BCF:	1.151 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	4.117 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.663 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.978 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40995	Fomitella fraxinea	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9514006]
NPO40995	Fomitella fraxinea	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
MIC	2

Activity Type	# Activity
Individual protein	1
Others	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2216	Individual protein	DNA polymerase beta	Rattus norvegicus	MIC	=	50000.0	nM	PMID[9514006]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	MIC	=	60000.0	nM	PMID[9514006]

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 NPC482518 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	17035
0.1-0.2	27163
0.2-0.3	5149
0.3-0.4	396
0.4-0.5	73
0.5-0.6	28
0.6-0.7	10
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
0.75	Intermediate Similarity	NPC233836
0.75	Intermediate Similarity	NPC159046
0.75	Intermediate Similarity	NPC187376
0.6667	Remote Similarity	NPC275740
0.6667	Remote Similarity	NPC86319
0.6377	Remote Similarity	NPC84271
0.6377	Remote Similarity	NPC102414
0.6338	Remote Similarity	NPC601194
0.629	Remote Similarity	NPC482425
0.6143	Remote Similarity	NPC173272
0.6056	Remote Similarity	NPC142361
0.6056	Remote Similarity	NPC474684
0.6029	Remote Similarity	NPC482423
0.5972	Remote Similarity	NPC484971
0.5972	Remote Similarity	NPC484970
0.5915	Remote Similarity	NPC69454
0.5915	Remote Similarity	NPC76895
0.5857	Remote Similarity	NPC55309
0.5857	Remote Similarity	NPC28252
0.5789	Remote Similarity	NPC489808
0.5789	Remote Similarity	NPC489800
0.5775	Remote Similarity	NPC469400
0.5714	Remote Similarity	NPC482424
0.5676	Remote Similarity	NPC469406
0.5634	Remote Similarity	NPC259286
0.5634	Remote Similarity	NPC201912
0.5634	Remote Similarity	NPC83216
0.5634	Remote Similarity	NPC484085
0.5634	Remote Similarity	NPC38350
0.5634	Remote Similarity	NPC601139
0.5571	Remote Similarity	NPC110021
0.5571	Remote Similarity	NPC482426
0.5541	Remote Similarity	NPC148414
0.5541	Remote Similarity	NPC111585
0.5541	Remote Similarity	NPC175628
0.5342	Remote Similarity	NPC183283
0.5333	Remote Similarity	NPC77168
0.5263	Remote Similarity	NPC475921
0.5263	Remote Similarity	NPC474704
0.5067	Remote Similarity	NPC222845
0.5067	Remote Similarity	NPC296577

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC482518 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5738
0.1-0.2	3291
0.2-0.3	118
0.3-0.4	3
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