NPASS Compound

Natural Product: NPC143073

Natural Product ID	NPC143073
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JPYYWXPAHJBKJX-OBGWFSINSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	9936579
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids

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 76 79 0 0 0 0 0 0 0 0999 V2000 -2.0228 -1.2349 2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -1.2992 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 -0.9370 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 -0.0766 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 1.2081 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 2.0166 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 1.5237 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 1.6815 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 2.5074 -3.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.8435 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 1.2958 -3.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -0.3463 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 -0.4163 -2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -1.4692 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.4858 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -1.1040 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.5940 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -1.6740 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -2.4109 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -3.7611 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 -4.3153 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -4.4908 2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -0.0903 0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 -0.2315 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -1.3221 2.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 0.8711 2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.0885 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 3.1075 2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 2.9075 3.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 1.6856 4.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 0.6817 3.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -1.5211 -2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.8475 -3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -1.1283 -4.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 -3.0782 -4.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 2.5868 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 2.9920 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 3.6533 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -1.5014 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -0.9408 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 -0.6364 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -1.9438 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 -0.6509 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 0.0838 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.0833 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 1.7628 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 1.0055 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 2.9508 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.8979 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 3.3605 -3.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.7616 -3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.5651 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -2.4509 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 -0.6217 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -1.5302 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -2.3915 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.9603 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 0.2960 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -2.4234 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -4.0996 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -4.4096 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -5.5593 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 2.1920 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 4.0730 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 3.7392 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 1.5864 5.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 -0.2767 4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -2.8294 -4.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -3.8729 -4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -3.3734 -3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 4.0865 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 2.6753 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 2.4382 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 3.4995 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 3.4667 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 4.6550 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 16 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 12 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 6 36 1 0 36 37 1 0 36 38 1 0 18 2 1 0 31 26 1 0 36 5 1 0 17 12 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 6 46 1 0 7 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 13 51 1 0 13 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 17 58 1 0 18 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 27 63 1 0 28 64 1 0 29 65 1 0 30 66 1 0 31 67 1 0 35 68 1 0 35 69 1 0 35 70 1 0 37 71 1 0 37 72 1 0 37 73 1 0 38 74 1 0 38 75 1 0 38 76 1 0 M END

Standard InCHIKey	JPYYWXPAHJBKJX-OBGWFSINSA-N
Standard InCHI	InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+
SMILES	C=C1CCC2C(/C=C(C)/C(=O)C3(CC(C)C(C3C1OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)C2(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	522.26	Volume:	548.31 ? Van der Waals volume.
Dense:	0.952	LogP:	4.345 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.796 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.238 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	28.0
TPSA:	95.97 ? Topological Polar Surface Area.	H-Bond Acceptor:	7.0
H-Bond Donor:	0.0	Rings:	4.0
Heavy Atoms:	7.0

MedChem Properties

QED Drug-Likeness Score:	0.303	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.151	Fsp³:	0.548
MCE-18:	107.208 ? 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:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.383	Fluc inhibitor:	0.001 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.011 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.363 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.193	Promiscuous compounds:	0.016

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.797	MDCK Permeability:	-4.548
Pgp-inhibitor:	0.924	Pgp-substrate:	0.016
PAMPA:	0.119 ? 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):	0.001
20% Bioavailability (F20%):	0.008	30% Bioavailability (F30%):	0.085
50% Bioavailability (F50%):	0.843

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.6	MRP1:	0.999
Plasma Protein Binding (PPB):	96.459%	Volume Distribution (VD):	0.033
Fu:	2.934% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.514
OATP1B3 inhibitor:	0.979	BCRP inhibitor:	0.007
BSEP inhibitor:	0.985

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.05
CYP2C19-inhibitor:	0.55	CYP2C19-substrate:	0.01
CYP2C9-inhibitor:	0.003	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.023
CYP3A4-inhibitor:	0.706	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.082	CYP2C8-inhibitor:	0.999
HLM stability:	0.995 ? 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):

5.786

Half-life (T1/2):

0.362

ADMET: Toxicity

hERG Blockers:	0.027	hERG Blockers (10um):	0.378
Human Hepatotoxicity (H-HT):	0.473	Drug-induced Liver Injury (DILI):	0.902
AMES Toxicity:	0.237	Rat Oral Acute Toxicity:	0.154
Maximum Recommended Daily Dose:	0.823	Skin Sensitization:	0.679
Carcinogencity:	0.527	Eye Corrosion:	0.0
Eye Irritation:	0.039	Respiratory Toxicity:	0.031
Drug-induced Neurotoxicity:	0.774	Ototoxicity:	0.64
Hematotoxicity:	0.071	Drug-induced Nephrotoxicity:	0.378
Genotoxicity:	0.92	RPMI-8226 Immunitoxicity:	0.109
A549 Cytotoxicity:	0.152	Hek293 Cytotoxicity:	0.615
BCF:	1.498 ? 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:	4.656 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.565 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	6.164 ? 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
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12542364]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30817151]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO520	Euphorbia lathyris	Species	Euphorbiaceae	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

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 NPC143073 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	12120
0.1-0.2	35041
0.2-0.3	2219
0.3-0.4	383
0.4-0.5	52
0.5-0.6	24
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	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC42234
0.7808	Intermediate Similarity	NPC482351
0.7778	Intermediate Similarity	NPC276652
0.7568	Intermediate Similarity	NPC482347
0.7467	Intermediate Similarity	NPC105222
0.7333	Intermediate Similarity	NPC270364
0.7333	Intermediate Similarity	NPC118799
0.7231	Intermediate Similarity	NPC37784
0.6829	Remote Similarity	NPC482353
0.6375	Remote Similarity	NPC482346
0.6282	Remote Similarity	NPC610855
0.5802	Remote Similarity	NPC482300
0.5802	Remote Similarity	NPC482315
0.5679	Remote Similarity	NPC482308
0.5542	Remote Similarity	NPC3450
0.5542	Remote Similarity	NPC475262
0.5542	Remote Similarity	NPC482304
0.5542	Remote Similarity	NPC482354
0.5542	Remote Similarity	NPC122504
0.5422	Remote Similarity	NPC86772
0.5412	Remote Similarity	NPC482345
0.5412	Remote Similarity	NPC482310
0.5412	Remote Similarity	NPC482302
0.5301	Remote Similarity	NPC482352
0.5301	Remote Similarity	NPC243595
0.5294	Remote Similarity	NPC482355
0.5278	Remote Similarity	NPC202824
0.5233	Remote Similarity	NPC8990
0.5176	Remote Similarity	NPC265459
0.5176	Remote Similarity	NPC482265
0.5172	Remote Similarity	NPC482349
0.5119	Remote Similarity	NPC472250
0.5119	Remote Similarity	NPC482307
0.5116	Remote Similarity	NPC601593
0.5059	Remote Similarity	NPC482314

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC143073 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4165
0.1-0.2	4794
0.2-0.3	191
0.3-0.4	0
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