NPASS Compound

Natural Product: NPC28069

Natural Product ID	NPC28069
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ULNDWEGYKWRTJF-RADQICEGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL447136
PubChem CID	11182505
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 2D 208214 0 0 0 0 0 0 0 0999 V2000 -10.0105 10.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2605 9.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5105 8.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7605 6.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0105 5.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2605 4.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5105 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -3.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -4.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 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-10.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -12.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -13.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -12.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -14.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -14.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -13.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -14.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8772 -15.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -16.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3186 -16.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -13.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -13.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -14.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -15.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -15.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -16.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 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1 0 88 89 1 0 88 90 1 0 87 91 1 0 80 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 20 15 1 0 29 22 1 0 40 34 1 0 51 46 1 0 66 60 1 0 89 82 1 0 84 64 1 0 1 97 1 0 1 98 1 0 1 99 1 0 2100 1 0 2101 1 0 3102 1 0 3103 1 0 4104 1 0 4105 1 0 5106 1 0 5107 1 0 6108 1 0 6109 1 0 7110 1 0 7111 1 0 8112 1 0 8113 1 0 9114 1 0 9115 1 0 10116 1 0 10117 1 0 11118 1 0 11119 1 0 15120 1 6 16121 1 1 18122 1 6 19123 1 1 20124 1 6 22125 1 6 24126 1 6 25127 1 0 25128 1 0 26129 1 0 27130 1 1 28131 1 6 29132 1 1 30133 1 0 31134 1 0 32135 1 0 34136 1 6 36137 1 1 37138 1 0 37139 1 0 37140 1 0 38141 1 6 39142 1 1 40143 1 1 44144 1 0 45145 1 0 47146 1 0 48147 1 0 49148 1 0 50149 1 0 51150 1 0 52151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 58159 1 0 60160 1 1 61161 1 6 62162 1 0 62163 1 0 62164 1 0 64165 1 1 65166 1 6 66167 1 6 67168 1 0 71169 1 0 71170 1 0 72171 1 0 72172 1 0 73173 1 0 73174 1 0 74175 1 0 74176 1 0 75177 1 0 75178 1 0 76179 1 0 76180 1 0 77181 1 0 77182 1 0 78183 1 0 78184 1 0 79185 1 0 79186 1 0 80187 1 1 82188 1 1 83189 1 6 85190 1 1 86191 1 0 87192 1 1 88193 1 1 90194 1 0 90195 1 0 90196 1 0 91197 1 0 92198 1 0 92199 1 0 93200 1 0 93201 1 0 94202 1 0 94203 1 0 95204 1 0 95205 1 0 96206 1 0 96207 1 0 96208 1 0 M END

Standard InCHIKey	ULNDWEGYKWRTJF-RADQICEGSA-N
Standard InCHI	InChI=1S/C70H112O26/c1-8-11-13-14-15-16-19-22-30-36-49(74)92-65-64(96-66-55(80)53(78)52(77)46(39-71)88-66)60(94-68-62(56(81)58(41(5)84-68)89-47(72)10-3)91-50(75)38-37-44-31-26-24-27-32-44)43(7)86-70(65)93-59-42(6)85-69-63(57(59)82)90-48(73)35-29-23-20-17-18-21-28-34-45(33-25-12-9-2)87-67-61(95-69)54(79)51(76)40(4)83-67/h24,26-27,31-32,37-38,40-43,45-46,51-71,76-82H,8-23,25,28-30,33-36,39H2,1-7H3/b38-37+/t40-,41+,42+,43+,45+,46-,51+,52-,53+,54+,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+/m1/s1
SMILES	CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)/C=C/c1ccccc1)O)OC(=O)CC)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1368.74	Volume:	1366.834 ? Van der Waals volume.
Dense:	1.001	LogP:	5.631 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.812 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.1 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	30.0	Rigid Bonds:	57.0
TPSA:	359.34 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	8.0	Rings:	7.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.022	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.622	Fsp³:	0.829
MCE-18:	184.438 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	1.0	Fluc inhibitor:	0.665 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.198 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.29 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.4	Promiscuous compounds:	0.052

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.493	MDCK Permeability:	-5.028
Pgp-inhibitor:	0.001	Pgp-substrate:	0.521
PAMPA:	0.691 ? 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):	0.004
20% Bioavailability (F20%):	0.01	30% Bioavailability (F30%):	0.928
50% Bioavailability (F50%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.957
Plasma Protein Binding (PPB):	95.941%	Volume Distribution (VD):	-0.259
Fu:	3.679% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.968

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.821 ? 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):

0.717

Half-life (T1/2):

3.609

ADMET: Toxicity

hERG Blockers:	0.045	hERG Blockers (10um):	0.11
Human Hepatotoxicity (H-HT):	0.602	Drug-induced Liver Injury (DILI):	0.997
AMES Toxicity:	0.724	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.615	Drug-induced Nephrotoxicity:	0.981
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.588
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.751
BCF:	0.558 ? 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:	4.829 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.391 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.252 ? 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
NPO20254	Ipomoea leptophylla	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14640518]
NPO20254	Ipomoea leptophylla	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20254	Ipomoea leptophylla	Species	Convolvulaceae	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
Inhibition	1

Activity Type	# Activity
Organism	1

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
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	Inhibition	=	13.0	%	DrugMatrix in vitro pharmacology data

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 NPC28069 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	15426
0.1-0.2	29585
0.2-0.3	4339
0.3-0.4	366
0.4-0.5	51
0.5-0.6	44
0.6-0.7	28
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9053	High Similarity	NPC290276
0.8737	High Similarity	NPC77651
0.7982	Intermediate Similarity	NPC147032
0.7767	Intermediate Similarity	NPC471025
0.7745	Intermediate Similarity	NPC10121
0.7745	Intermediate Similarity	NPC198918
0.7745	Intermediate Similarity	NPC10883
0.764	Intermediate Similarity	NPC87153
0.7474	Intermediate Similarity	NPC162925
0.7339	Intermediate Similarity	NPC471024
0.7315	Intermediate Similarity	NPC471026
0.7312	Intermediate Similarity	NPC109887
0.7087	Intermediate Similarity	NPC124878
0.7087	Intermediate Similarity	NPC231888
0.7033	Intermediate Similarity	NPC477329
0.7019	Intermediate Similarity	NPC35338
0.7019	Intermediate Similarity	NPC204214
0.7019	Intermediate Similarity	NPC92283
0.6857	Remote Similarity	NPC63404
0.6739	Remote Similarity	NPC477330
0.67	Remote Similarity	NPC224953
0.6667	Remote Similarity	NPC478729
0.6562	Remote Similarity	NPC89843
0.6559	Remote Similarity	NPC477328
0.6522	Remote Similarity	NPC477350
0.6495	Remote Similarity	NPC600446
0.6495	Remote Similarity	NPC605013
0.6458	Remote Similarity	NPC604005
0.6458	Remote Similarity	NPC605014
0.6392	Remote Similarity	NPC477331
0.6373	Remote Similarity	NPC184915
0.6337	Remote Similarity	NPC483170
0.6327	Remote Similarity	NPC477326
0.6286	Remote Similarity	NPC478727
0.6275	Remote Similarity	NPC169345
0.625	Remote Similarity	NPC44782
0.6238	Remote Similarity	NPC119583
0.6224	Remote Similarity	NPC477332
0.619	Remote Similarity	NPC478728
0.6186	Remote Similarity	NPC477349
0.6139	Remote Similarity	NPC478724
0.6117	Remote Similarity	NPC115013
0.6078	Remote Similarity	NPC472204
0.6058	Remote Similarity	NPC183888
0.602	Remote Similarity	NPC22742
0.602	Remote Similarity	NPC477346
0.5979	Remote Similarity	NPC281563
0.5938	Remote Similarity	NPC146380
0.5905	Remote Similarity	NPC126685
0.5882	Remote Similarity	NPC146992
0.5882	Remote Similarity	NPC85759
0.5882	Remote Similarity	NPC478722
0.5882	Remote Similarity	NPC478725
0.5865	Remote Similarity	NPC478726
0.5859	Remote Similarity	NPC113745
0.5859	Remote Similarity	NPC477320
0.5859	Remote Similarity	NPC477323
0.5859	Remote Similarity	NPC477325
0.5859	Remote Similarity	NPC609436
0.5849	Remote Similarity	NPC472200
0.5825	Remote Similarity	NPC478723
0.5769	Remote Similarity	NPC294748
0.5755	Remote Similarity	NPC259294
0.5686	Remote Similarity	NPC477344
0.566	Remote Similarity	NPC238056
0.566	Remote Similarity	NPC477317
0.566	Remote Similarity	NPC477318
0.5625	Remote Similarity	NPC606819
0.5619	Remote Similarity	NPC307400
0.5619	Remote Similarity	NPC27289
0.5588	Remote Similarity	NPC478734
0.5577	Remote Similarity	NPC267592
0.5556	Remote Similarity	NPC163409
0.5524	Remote Similarity	NPC477319
0.5481	Remote Similarity	NPC478733
0.5472	Remote Similarity	NPC143421
0.5429	Remote Similarity	NPC479061
0.5421	Remote Similarity	NPC238264
0.5421	Remote Similarity	NPC477345
0.5413	Remote Similarity	NPC123204
0.5377	Remote Similarity	NPC297768
0.5377	Remote Similarity	NPC479060
0.537	Remote Similarity	NPC290012
0.5225	Remote Similarity	NPC269318
0.5122	Remote Similarity	NPC600940
0.5093	Remote Similarity	NPC472205
0.5093	Remote Similarity	NPC173328
0.5081	Remote Similarity	NPC472352
0.5046	Remote Similarity	NPC186992
0.5043	Remote Similarity	NPC475241

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC28069 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5092
0.1-0.2	3956
0.2-0.3	99
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