NPASS Compound

Natural Product: NPC597616

Natural Product ID	NPC597616
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	17-Methyloctadecanoic acid
IUPAC Name	17-methyloctadecanoic acid
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
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 59 58 0 0 0 0 0 0 0 0999 V2000 -6.0776 2.4960 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 1.4455 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3838 0.2099 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.0021 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.4469 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -0.0366 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 0.9913 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 0.6109 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -0.3133 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -1.6707 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -2.5062 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -1.8673 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -2.6861 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -2.8133 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 -1.4554 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -0.7277 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 0.6143 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 1.4324 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7710 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 3.0711 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 3.6598 0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4507 2.1276 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 3.2494 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9360 2.9398 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 1.8682 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 -0.7070 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1753 0.3363 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 0.1371 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 1.8348 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 0.2281 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7325 1.1831 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 -0.4277 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -0.3484 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -0.9567 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.3685 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 1.9006 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 0.2823 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 1.5682 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.3541 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 0.2340 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -2.1955 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -1.5465 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -3.4761 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -2.6619 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -1.8787 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.8259 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -2.2178 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -3.7058 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -3.3442 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -3.4350 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -0.9302 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -1.6453 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -1.2618 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.5894 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 0.4119 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.1188 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 1.5121 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.9602 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 4.5723 0.9827 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 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 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 21 59 1 0 M END

Standard InCHIKey	YETXGSGCWODRAA-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
SMILES	CC(C)CCCCCCCCCCCCCCCC(=O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	298.29	Volume:	352.124 ? Van der Waals volume.
Dense:	0.847	LogP:	7.53 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.024 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.533 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	1.0
TPSA:	37.3 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	1.0	Rings:	0.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.327	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	1.848	Fsp³:	0.947
MCE-18:	0.0 ? 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:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.378	Fluc inhibitor:	0.262 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.993	Promiscuous compounds:	0.445

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.146	MDCK Permeability:	-4.781
Pgp-inhibitor:	0.0	Pgp-substrate:	0.002
PAMPA:	0.051 ? 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):	0.228
20% Bioavailability (F20%):	0.181	30% Bioavailability (F30%):	0.798
50% Bioavailability (F50%):	0.499

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.037	MRP1:	0.99
Plasma Protein Binding (PPB):	98.109%	Volume Distribution (VD):	0.629
Fu:	1.757% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.184
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.107
BSEP inhibitor:	0.019

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.019
CYP2C19-inhibitor:	0.346	CYP2C19-substrate:	0.513
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.153
CYP2D6-inhibitor:	0.045	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.836
CYP2B6-substrate:	0.999	CYP2C8-inhibitor:	0.957
HLM stability:	0.031 ? 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):

4.04

Half-life (T1/2):

0.923

ADMET: Toxicity

hERG Blockers:	0.135	hERG Blockers (10um):	0.426
Human Hepatotoxicity (H-HT):	0.497	Drug-induced Liver Injury (DILI):	0.111
AMES Toxicity:	0.063	Rat Oral Acute Toxicity:	0.1
Maximum Recommended Daily Dose:	0.192	Skin Sensitization:	0.956
Carcinogencity:	0.345	Eye Corrosion:	0.978
Eye Irritation:	0.997	Respiratory Toxicity:	0.923
Drug-induced Neurotoxicity:	0.016	Ototoxicity:	0.359
Hematotoxicity:	0.29	Drug-induced Nephrotoxicity:	0.18
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.035
A549 Cytotoxicity:	0.083	Hek293 Cytotoxicity:	0.019
BCF:	0.908 ? 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:	3.796 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.671 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	1.9 ? 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
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11240-020-01863-w]
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	rhizomes	Thai	n.a.	PMID[15787436]
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36265291]
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9917289]
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]

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
NPO30734	Belamcanda chinensis	Oil	Seeds	0.05	n.a.	n.a.	%	PMID[36265291]
NPO30734	Belamcanda chinensis	Oil	Seeds	0.07	n.a.	n.a.	%	PMID[36265291]
NPO30734	Belamcanda chinensis	Ultrasonic extraction	Seeds	0.03	n.a.	n.a.	%	PMID[36265291]

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 NPC597616 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	35152
0.1-0.2	13045
0.2-0.3	1334
0.3-0.4	177
0.4-0.5	72
0.5-0.6	41
0.6-0.7	8
0.7-0.8	4
0.8-0.85	0
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	NPC55023
1.0	High Similarity	NPC21844
0.7778	Intermediate Similarity	NPC314679
0.7391	Intermediate Similarity	NPC214610
0.7391	Intermediate Similarity	NPC118968
0.7391	Intermediate Similarity	NPC183424
0.7391	Intermediate Similarity	NPC294085
0.72	Intermediate Similarity	NPC171736
0.72	Intermediate Similarity	NPC301585
0.72	Intermediate Similarity	NPC261080
0.72	Intermediate Similarity	NPC132565
0.72	Intermediate Similarity	NPC209970
0.72	Intermediate Similarity	NPC216630
0.72	Intermediate Similarity	NPC201844
0.72	Intermediate Similarity	NPC301696
0.72	Intermediate Similarity	NPC196924
0.72	Intermediate Similarity	NPC307783
0.72	Intermediate Similarity	NPC154186
0.72	Intermediate Similarity	NPC149184
0.72	Intermediate Similarity	NPC279026
0.72	Intermediate Similarity	NPC113928
0.72	Intermediate Similarity	NPC14227
0.6957	Remote Similarity	NPC268826
0.68	Remote Similarity	NPC155263
0.64	Remote Similarity	NPC175342
0.6296	Remote Similarity	NPC604140
0.625	Remote Similarity	NPC134782
0.625	Remote Similarity	NPC174560
0.625	Remote Similarity	NPC125312
0.6	Remote Similarity	NPC281245
0.5938	Remote Similarity	NPC48162
0.5862	Remote Similarity	NPC180534
0.5862	Remote Similarity	NPC611531
0.5833	Remote Similarity	NPC174368
0.5806	Remote Similarity	NPC424
0.5806	Remote Similarity	NPC36061
0.5806	Remote Similarity	NPC69510
0.5806	Remote Similarity	NPC77272
0.5806	Remote Similarity	NPC8219
0.5806	Remote Similarity	NPC290563
0.5806	Remote Similarity	NPC139029
0.5806	Remote Similarity	NPC281972
0.5806	Remote Similarity	NPC261831
0.5806	Remote Similarity	NPC87564
0.5667	Remote Similarity	NPC50457
0.5667	Remote Similarity	NPC604910
0.5625	Remote Similarity	NPC18712
0.5625	Remote Similarity	NPC74845
0.5625	Remote Similarity	NPC95145
0.5625	Remote Similarity	NPC325642
0.5625	Remote Similarity	NPC65174
0.5484	Remote Similarity	NPC34416
0.5455	Remote Similarity	NPC87394
0.5455	Remote Similarity	NPC324004
0.5455	Remote Similarity	NPC328497
0.5455	Remote Similarity	NPC602547
0.5417	Remote Similarity	NPC18224
0.5312	Remote Similarity	NPC129972
0.5312	Remote Similarity	NPC301528
0.5312	Remote Similarity	NPC71317
0.5312	Remote Similarity	NPC92114
0.5312	Remote Similarity	NPC163746
0.5312	Remote Similarity	NPC103286
0.5294	Remote Similarity	NPC52955
0.5294	Remote Similarity	NPC88966
0.5294	Remote Similarity	NPC25417
0.5294	Remote Similarity	NPC1813
0.5294	Remote Similarity	NPC154245
0.5294	Remote Similarity	NPC85813
0.5294	Remote Similarity	NPC223697
0.5294	Remote Similarity	NPC6095

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC597616 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6265
0.1-0.2	2518
0.2-0.3	293
0.3-0.4	52
0.4-0.5	10
0.5-0.6	7
0.6-0.7	0
0.7-0.8	4
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
0.7391	Intermediate Similarity	NPD9655	Phase 4
0.72	Intermediate Similarity	NPD2270	Pre-clinical
0.72	Intermediate Similarity	NPD633	Phase 3
0.72	Intermediate Similarity	NPD9448	Phase 2
0.5862	Remote Similarity	NPD622	Pre-clinical
0.5806	Remote Similarity	NPD3195	Phase 2
0.5806	Remote Similarity	NPD3196	Approved
0.5526	Remote Similarity	NPD3198	Phase 2
0.5455	Remote Similarity	NPD3199	Clinical (unspecified phase)
0.5294	Remote Similarity	NPD3172	Approved
0.5294	Remote Similarity	NPD4266	Phase 2

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