NPASS Compound

Natural Product: NPC210544

Natural Product ID	NPC210544
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	COQAPWLZSHQTKA-MNVXDNCLSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	78358492
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0000123] Benzopyrans [CHEMONTID:0003410] 1-benzopyrans [CHEMONTID:0002817] Dibenzopyrans [CHEMONTID:0000200] Xanthenes [CHEMONTID:0000204] Xanthones [CHEMONTID:0003521] Pyranoxanthones

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 81 0 0 0 0 0 0 0 0999 V2000 5.3730 -0.1760 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.7299 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -0.1904 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -0.6936 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 0.3423 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.7679 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 1.7251 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 2.1288 -3.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 1.6028 -4.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.5787 -3.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.6598 -4.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 1.0579 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 0.2461 -2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 2.2441 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 1.8440 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 2.3612 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 3.2386 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 1.8800 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 2.2839 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 1.5710 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 1.9364 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 1.1952 2.6837 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9741 -0.1899 3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -0.3243 4.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -0.4384 3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -1.0784 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -0.4002 1.2118 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6023 -1.1278 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -2.4084 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 -2.7139 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -4.0735 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -1.8412 -2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -2.2431 -2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 0.1117 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 -0.6342 1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 0.8592 1.2130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5434 0.4841 0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 0.8843 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 3.2222 -3.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -1.8811 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 0.3248 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 -1.0414 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 0.4756 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.6351 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -1.0833 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -1.5307 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 2.8852 -4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 1.9149 -4.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -0.7365 -4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 -0.6220 -4.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -1.5906 -3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5660 2.1330 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 0.9413 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 0.4858 -3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 3.0151 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 1.8753 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 1.8293 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 3.0322 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 1.8184 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -1.3998 4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 0.2587 5.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -0.1708 4.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -0.8518 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 0.4980 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -1.1954 4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -0.4141 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -1.3538 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -3.1513 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -4.6566 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 -4.5753 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 -3.9253 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -0.8540 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 2.9596 -4.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -1.6105 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.6841 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 -2.3969 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 6 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 27 34 1 0 34 35 2 0 27 36 1 0 36 37 1 6 37 38 1 0 14 39 1 0 2 40 1 0 38 5 2 0 13 6 1 0 38 15 1 0 36 18 1 0 34 20 1 0 36 22 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 8 47 1 0 9 48 1 0 11 49 1 0 11 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 12 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 1 24 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 25 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 31 69 1 0 31 70 1 0 31 71 1 0 32 72 1 0 39 73 1 0 40 74 1 0 40 75 1 0 40 76 1 0 M END

Standard InCHIKey	COQAPWLZSHQTKA-MNVXDNCLSA-N
Standard InCHI	InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19?,23-,32-,33+/m0/s1
SMILES	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)C3=CC4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)C=O)(C4=O)[C@@]35Oc12)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	544.25	Volume:	563.152 ? Van der Waals volume.
Dense:	0.966	LogP:	5.893 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.112 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.047 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	32.0
TPSA:	99.13 ? Topological Polar Surface Area.	H-Bond Acceptor:	7.0
H-Bond Donor:	1.0	Rings:	7.0
Heavy Atoms:	7.0

MedChem Properties

QED Drug-Likeness Score:	0.292	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.467	Fsp³:	0.485
MCE-18:	184.286 ? 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:	0.984	Fluc inhibitor:	0.066 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.725 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.956 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.195	Promiscuous compounds:	0.086

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.081	MDCK Permeability:	-4.72
Pgp-inhibitor:	0.989	Pgp-substrate:	0.024
PAMPA:	0.8 ? 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):	0.013
20% Bioavailability (F20%):	0.987	30% Bioavailability (F30%):	0.99
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.126	MRP1:	0.987
Plasma Protein Binding (PPB):	94.561%	Volume Distribution (VD):	0.253
Fu:	4.735% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.037	BCRP inhibitor:	0.299
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.962	CYP2C19-substrate:	0.998
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.216
CYP3A4-inhibitor:	0.779	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	1.0 ? 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):

4.729

Half-life (T1/2):

0.956

ADMET: Toxicity

hERG Blockers:	0.111	hERG Blockers (10um):	0.487
Human Hepatotoxicity (H-HT):	0.697	Drug-induced Liver Injury (DILI):	0.45
AMES Toxicity:	0.873	Rat Oral Acute Toxicity:	0.972
Maximum Recommended Daily Dose:	0.958	Skin Sensitization:	0.869
Carcinogencity:	0.816	Eye Corrosion:	0.0
Eye Irritation:	0.002	Respiratory Toxicity:	0.869
Drug-induced Neurotoxicity:	0.404	Ototoxicity:	0.753
Hematotoxicity:	0.342	Drug-induced Nephrotoxicity:	0.707
Genotoxicity:	0.999	RPMI-8226 Immunitoxicity:	0.288
A549 Cytotoxicity:	0.173	Hek293 Cytotoxicity:	0.814
BCF:	1.953 ? 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:	5.42 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	7.847 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	7.38 ? 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
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	n.a.	latex	n.a.	PMID[17117343]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	n.a.	fruit	n.a.	PMID[17117343]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	resin	n.a.	n.a.	PMID[19072548]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21486005]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13310	Garcinia hanburyi	Species	Clusiaceae	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 NPC210544 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	14146
0.1-0.2	34276
0.2-0.3	1304
0.3-0.4	71
0.4-0.5	21
0.5-0.6	22
0.6-0.7	13
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.92	High Similarity	NPC131578
0.92	High Similarity	NPC611483
0.8625	High Similarity	NPC223413
0.7791	Intermediate Similarity	NPC40089
0.7791	Intermediate Similarity	NPC47634
0.6882	Remote Similarity	NPC158329
0.6882	Remote Similarity	NPC55422
0.6882	Remote Similarity	NPC75141
0.6705	Remote Similarity	NPC63514
0.6386	Remote Similarity	NPC94796
0.6386	Remote Similarity	NPC611777
0.6364	Remote Similarity	NPC476146
0.6344	Remote Similarity	NPC476159
0.6211	Remote Similarity	NPC610447
0.6044	Remote Similarity	NPC286422
0.6044	Remote Similarity	NPC603867
0.6023	Remote Similarity	NPC608101
0.6022	Remote Similarity	NPC476255
0.5743	Remote Similarity	NPC189689
0.5682	Remote Similarity	NPC607281
0.5625	Remote Similarity	NPC476196
0.5568	Remote Similarity	NPC476056
0.5568	Remote Similarity	NPC488723
0.5481	Remote Similarity	NPC476216
0.5465	Remote Similarity	NPC475107
0.5465	Remote Similarity	NPC43490
0.5465	Remote Similarity	NPC605777
0.5444	Remote Similarity	NPC488724
0.5429	Remote Similarity	NPC41598
0.5326	Remote Similarity	NPC488712
0.5326	Remote Similarity	NPC475080
0.5326	Remote Similarity	NPC488719
0.5294	Remote Similarity	NPC611384
0.5275	Remote Similarity	NPC479154
0.5189	Remote Similarity	NPC476229
0.5189	Remote Similarity	NPC476152
0.5158	Remote Similarity	NPC488714
0.5158	Remote Similarity	NPC488713
0.5054	Remote Similarity	NPC193222
0.5049	Remote Similarity	NPC476199

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC210544 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4527
0.1-0.2	4609
0.2-0.3	14
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