NPASS Compound

Natural Product: NPC578456

Natural Product ID	NPC578456
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(15alpha)-15-hydroxysoyasapogenol
IUPAC Name	(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},7~{S},8~{a}~{R},9~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-3,7,9-triol
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 84 88 0 0 0 0 0 0 0 0999 V2000 -4.7163 -2.1532 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -0.9023 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 -1.3248 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.1814 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 0.6606 -0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8745 1.7188 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 1.0394 -0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5591 2.5671 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 0.4572 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 0.6172 -2.1536 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0282 -0.2437 -3.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 0.1596 -0.8495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0255 -1.3258 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.8895 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 1.6664 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 1.8983 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 0.5938 0.4621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7332 0.4995 0.7107 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5139 1.7162 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 0.1913 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 0.0358 2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -0.5242 1.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1921 0.4065 1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -1.2623 0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4623 -2.7336 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.3895 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 -0.2040 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -0.7790 0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9144 -0.8145 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.8597 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 0.3732 -0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0477 1.4742 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 0.8087 0.4276 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3584 -0.3657 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 -2.8276 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -2.7669 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 -1.9714 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 -2.2658 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 -1.4766 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -0.4865 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 0.9794 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 -0.2444 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2326 -0.1497 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 2.1109 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 2.9114 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 3.0914 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 2.7719 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 1.0430 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.5808 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 1.6477 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 0.2766 -4.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -1.7149 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.8847 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -1.5462 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.2211 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 2.2109 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 2.7570 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -0.2006 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 1.6915 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 2.1168 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 2.5716 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -0.7995 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 0.9526 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 1.0290 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -0.5662 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -1.2507 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 1.1402 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -3.3315 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -2.6860 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 -3.1380 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 -1.9328 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -2.0155 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -0.1899 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -1.5292 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -1.8471 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -0.0121 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -1.0281 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.7369 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 2.4156 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 1.0391 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 1.7183 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 1.6984 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.1886 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -0.0987 2.3562 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 5 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 14 33 1 0 33 34 1 0 34 2 1 0 33 7 1 0 31 12 1 0 31 17 1 0 28 18 1 0 1 35 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 0 4 42 1 0 5 43 1 6 6 44 1 0 8 45 1 0 8 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 10 50 1 6 11 51 1 0 13 52 1 0 13 53 1 0 13 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 1 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 1 23 67 1 0 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 28 74 1 1 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 1 34 83 1 0 34 84 1 0 M END

Standard InCHIKey	GZDLRLDMFDZLOH-KGEVTECISA-N
Standard InCHI	InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-26(3)12-11-22(32)28(5,17-31)20(26)10-13-29(21,6)30(18,7)24(34)16-27(19,4)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,26-,27+,28+,29+,30-/m0/s1
SMILES	CC1(C)C[C@@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	474.37	Volume:	517.178 ? Van der Waals volume.
Dense:	0.917	LogP:	3.548 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.573 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.565 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	26.0
TPSA:	80.92 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	4.0	Rings:	5.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.399	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.132	Fsp³:	0.933
MCE-18:	107.586 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.467	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.086 ? 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:	0.406	Promiscuous compounds:	0.139

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.419	MDCK Permeability:	-4.968
Pgp-inhibitor:	0.092	Pgp-substrate:	0.451
PAMPA:	0.99 ? 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%):	0.988	30% Bioavailability (F30%):	0.298
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	MRP1:	0.947
Plasma Protein Binding (PPB):	85.868%	Volume Distribution (VD):	-0.175
Fu:	11.013% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.873	BCRP inhibitor:	0.764
BSEP inhibitor:	0.949

ADMET: Metabolism

CYP1A2-inhibitor:	0.077	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.903	CYP2C19-substrate:	0.007
CYP2C9-inhibitor:	0.018	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.264	CYP3A4-substrate:	0.001
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.199
HLM stability:	0.073 ? 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):

11.502

Half-life (T1/2):

1.333

ADMET: Toxicity

hERG Blockers:	0.028	hERG Blockers (10um):	0.203
Human Hepatotoxicity (H-HT):	0.512	Drug-induced Liver Injury (DILI):	0.131
AMES Toxicity:	0.549	Rat Oral Acute Toxicity:	0.672
Maximum Recommended Daily Dose:	0.671	Skin Sensitization:	0.988
Carcinogencity:	0.988	Eye Corrosion:	0.004
Eye Irritation:	0.639	Respiratory Toxicity:	0.841
Drug-induced Neurotoxicity:	0.072	Ototoxicity:	0.603
Hematotoxicity:	0.58	Drug-induced Nephrotoxicity:	0.91
Genotoxicity:	0.774	RPMI-8226 Immunitoxicity:	0.091
A549 Cytotoxicity:	0.818	Hek293 Cytotoxicity:	0.757
BCF:	1.162 ? 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:	3.418 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.954 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.261 ? 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
NPO43010	Neopestalotiopsis clavispora	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO43755	Pestalotiopsis clavispora	Species	Sporocadaceae	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

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 NPC578456 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	27851
0.1-0.2	18803
0.2-0.3	2660
0.3-0.4	433
0.4-0.5	90
0.5-0.6	15
0.6-0.7	3
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
0.7586	Intermediate Similarity	NPC230295
0.7586	Intermediate Similarity	NPC53744
0.7586	Intermediate Similarity	NPC98386
0.6452	Remote Similarity	NPC238992
0.623	Remote Similarity	NPC474989
0.6129	Remote Similarity	NPC196753
0.5873	Remote Similarity	NPC311078
0.5781	Remote Similarity	NPC480924
0.5714	Remote Similarity	NPC480919
0.5692	Remote Similarity	NPC253402
0.5625	Remote Similarity	NPC34177
0.5588	Remote Similarity	NPC213412
0.5385	Remote Similarity	NPC237344
0.5362	Remote Similarity	NPC99254
0.5303	Remote Similarity	NPC253807
0.5303	Remote Similarity	NPC158662
0.5152	Remote Similarity	NPC101475
0.507	Remote Similarity	NPC270768
0.507	Remote Similarity	NPC59263
0.507	Remote Similarity	NPC210106
0.5067	Remote Similarity	NPC175006

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC578456 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8194
0.1-0.2	934
0.2-0.3	20
0.3-0.4	1
0.4-0.5	0
0.5-0.6	1
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
0.5507	Remote Similarity	NPD7645	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