NPASS Compound

Natural Product: NPC470152

Natural Product ID	NPC470152
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QKDYZNYTHOUXAF-QPPAZNIQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1796002
PubChem CID	56670427
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids [CHEMONTID:0002051] Agarofurans

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 75 79 0 0 0 0 0 0 0 0999 V2000 -4.0803 3.5779 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 2.6935 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 2.1422 -0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 2.4521 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 1.6010 -0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3838 2.5193 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 2.9461 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 1.7965 -0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9222 0.5350 -0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5315 0.5530 0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5553 1.0007 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -0.8136 0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4738 -0.7784 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -1.2414 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -1.6910 1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -1.2083 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 -0.7626 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6031 -0.7340 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 -1.1581 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1275 -1.5991 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 -1.6288 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -1.8339 -0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1485 -1.8579 -1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -1.6951 -0.9067 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4942 -0.6949 0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8590 -0.7293 0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.1937 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -1.5856 2.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 -1.2494 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -1.7111 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 -1.7472 3.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 -1.3242 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -0.8570 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -0.8267 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -0.8559 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 0.3412 -1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -1.4382 -3.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -0.9243 -2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 2.0948 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 4.6124 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 3.5112 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 3.3086 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 1.1761 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 2.1827 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 3.4708 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 3.7286 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 3.5172 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 1.7201 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 2.0260 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 0.2390 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 0.9531 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -1.2749 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -0.4332 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 -0.3857 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6062 -1.1408 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8776 -1.9385 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 -1.9765 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -2.8696 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -1.2730 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.6169 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -1.0658 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -2.0422 3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 -2.1106 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -1.3599 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 -0.5289 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 -0.4661 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -1.3387 -4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -0.8245 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -2.5113 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 0.0163 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -1.7234 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -1.2991 -3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 2.2044 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 1.2951 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 3.1041 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 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 1 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 12 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 24 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 8 39 1 0 10 5 1 0 21 16 1 0 34 29 1 0 9 36 1 6 25 9 1 0 1 40 1 0 1 41 1 0 1 42 1 0 5 43 1 6 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 6 11 49 1 0 11 50 1 0 11 51 1 0 12 52 1 1 17 53 1 0 18 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 22 58 1 1 23 59 1 0 24 60 1 1 25 61 1 1 30 62 1 0 31 63 1 0 32 64 1 0 33 65 1 0 34 66 1 0 37 67 1 0 37 68 1 0 37 69 1 0 38 70 1 0 38 71 1 0 38 72 1 0 39 73 1 0 39 74 1 0 39 75 1 0 M END

Standard InCHIKey	QKDYZNYTHOUXAF-QPPAZNIQSA-N
Standard InCHI	InChI=1S/C31H36O8/c1-18-16-17-22(36-19(2)32)30(5)26(38-28(35)21-14-10-7-11-15-21)24(33)23-25(31(18,30)39-29(23,3)4)37-27(34)20-12-8-6-9-13-20/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24+,25-,26+,30+,31-/m1/s1
SMILES	CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	536.24	Volume:	548.543 ? Van der Waals volume.
Dense:	0.978	LogP:	3.083 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.074 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.647 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	8.0	Rigid Bonds:	29.0
TPSA:	108.36 ? Topological Polar Surface Area.	H-Bond Acceptor:	8.0
H-Bond Donor:	1.0	Rings:	5.0
Heavy Atoms:	8.0

MedChem Properties

QED Drug-Likeness Score:	0.444	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.546	Fsp³:	0.516
MCE-18:	156.383 ? 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:	0.6	Fluc inhibitor:	0.038 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.013 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.035 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.092	Promiscuous compounds:	0.019

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.492	MDCK Permeability:	-5.102
Pgp-inhibitor:	0.784	Pgp-substrate:	0.132
PAMPA:	0.768 ? 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):	0.0
20% Bioavailability (F20%):	0.035	30% Bioavailability (F30%):	0.17
50% Bioavailability (F50%):	0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.809	MRP1:	0.999
Plasma Protein Binding (PPB):	93.003%	Volume Distribution (VD):	-0.411
Fu:	7.179% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.985	BCRP inhibitor:	0.021
BSEP inhibitor:	0.686

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.696
CYP2C19-inhibitor:	0.005	CYP2C19-substrate:	0.572
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.018
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.087	CYP3A4-substrate:	0.962
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
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):

5.436

Half-life (T1/2):

0.568

ADMET: Toxicity

hERG Blockers:	0.049	hERG Blockers (10um):	0.584
Human Hepatotoxicity (H-HT):	0.109	Drug-induced Liver Injury (DILI):	0.882
AMES Toxicity:	0.566	Rat Oral Acute Toxicity:	0.093
Maximum Recommended Daily Dose:	0.097	Skin Sensitization:	0.994
Carcinogencity:	0.745	Eye Corrosion:	0.001
Eye Irritation:	0.825	Respiratory Toxicity:	0.063
Drug-induced Neurotoxicity:	0.483	Ototoxicity:	0.219
Hematotoxicity:	0.057	Drug-induced Nephrotoxicity:	0.534
Genotoxicity:	0.34	RPMI-8226 Immunitoxicity:	0.043
A549 Cytotoxicity:	0.503	Hek293 Cytotoxicity:	0.577
BCF:	0.735 ? 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:	3.682 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.032 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.577 ? 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
NPO15653	Celastrus vulcanicola	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18616221]
NPO15653	Celastrus vulcanicola	Species	Celastraceae	Eukaryota	stems	Montecristo National Park, province of Santa Ana, El Salvador	2004-JUN	PMID[20873773]
NPO15653	Celastrus vulcanicola	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21419633]
NPO15653	Celastrus vulcanicola	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25695368]
NPO15653	Celastrus vulcanicola	Species	Celastraceae	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
MIC	2

Activity Type	# Activity
Organism	2

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	MIC	=	12.5	ug.mL-1	PMID[22079864]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	>	25.0	ug.mL-1	PMID[24900261]

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 NPC470152 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	9208
0.1-0.2	37218
0.2-0.3	2792
0.3-0.4	500
0.4-0.5	89
0.5-0.6	28
0.6-0.7	9
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
0.931	High Similarity	NPC483847
0.8667	High Similarity	NPC475759
0.7324	Intermediate Similarity	NPC475122
0.7206	Intermediate Similarity	NPC306146
0.7206	Intermediate Similarity	NPC483841
0.7077	Intermediate Similarity	NPC607964
0.6765	Remote Similarity	NPC291599
0.6615	Remote Similarity	NPC283375
0.6567	Remote Similarity	NPC275592
0.6364	Remote Similarity	NPC183122
0.6364	Remote Similarity	NPC474608
0.6176	Remote Similarity	NPC211137
0.6176	Remote Similarity	NPC66761
0.6176	Remote Similarity	NPC483843
0.6087	Remote Similarity	NPC118080
0.5915	Remote Similarity	NPC163087
0.5797	Remote Similarity	NPC100913
0.5775	Remote Similarity	NPC97947
0.5753	Remote Similarity	NPC471101
0.5714	Remote Similarity	NPC475429
0.5714	Remote Similarity	NPC476094
0.5696	Remote Similarity	NPC605086
0.5616	Remote Similarity	NPC246480
0.5479	Remote Similarity	NPC87448
0.5455	Remote Similarity	NPC210591
0.5443	Remote Similarity	NPC476035
0.5405	Remote Similarity	NPC48017
0.5385	Remote Similarity	NPC475652
0.5375	Remote Similarity	NPC4421
0.5352	Remote Similarity	NPC301556
0.5333	Remote Similarity	NPC483846
0.5333	Remote Similarity	NPC483842
0.5286	Remote Similarity	NPC147561
0.527	Remote Similarity	NPC17877
0.5263	Remote Similarity	NPC473758
0.525	Remote Similarity	NPC29704
0.525	Remote Similarity	NPC475039
0.525	Remote Similarity	NPC470157
0.5244	Remote Similarity	NPC611111
0.52	Remote Similarity	NPC90257
0.52	Remote Similarity	NPC483845
0.52	Remote Similarity	NPC69357
0.5128	Remote Similarity	NPC266265

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470152 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3183
0.1-0.2	5763
0.2-0.3	204
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