NPASS Compound

Natural Product: NPC603863

Natural Product ID	NPC603863
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BMZOQYYROAVSAP-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL139056
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 66 66 0 0 0 0 0 0 0 0999 V2000 -7.8555 2.8409 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9222 1.8213 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5593 0.4565 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1567 0.5418 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 -0.7837 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -0.6984 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -0.3152 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -1.2961 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -2.6848 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 -2.7996 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -2.3434 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -2.4480 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -2.0064 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.5819 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -0.0593 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -0.1157 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -1.1514 -1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 1.0429 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 1.0606 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 1.4037 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 2.1553 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5016 1.6512 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4226 1.5293 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 1.9783 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 3.3543 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0231 2.4237 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6014 3.6646 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1695 2.0940 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9023 1.8062 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6660 -0.3290 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2614 0.2796 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 0.7880 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 1.2821 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 -1.5968 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 -1.0778 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 0.0813 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -1.6829 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -0.2056 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 0.6903 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -0.9324 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -1.3432 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -3.1357 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -3.3057 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.2393 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -3.8607 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.2501 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -2.9412 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.8260 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -3.4857 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -2.6461 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -2.0861 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 0.0721 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -0.5541 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 0.9960 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -0.6279 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 0.0219 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 0.4895 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 2.0408 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 3.2552 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3497 1.9761 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2948 2.4267 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7974 0.6843 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2228 2.0691 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5429 0.4311 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 3.0394 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 1.9620 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 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 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 8 41 1 0 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 0 12 49 1 0 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 M END

Standard InCHIKey	BMZOQYYROAVSAP-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)24-21-18-15-14-16-19-21/h21H,2-20H2,1H3
SMILES	CCCCCCCCCCCCCCCC(=O)OC1CCCCC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	338.32	Volume:	395.456 ? Van der Waals volume.
Dense:	0.856	LogP:	5.746 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.818 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.621 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	7.0
TPSA:	26.3 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	0.0	Rings:	1.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.23	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.01	Fsp³:	0.955
MCE-18:	6.395 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.511	Fluc inhibitor:	0.266 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.994	Promiscuous compounds:	0.192

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.049	MDCK Permeability:	-4.76
Pgp-inhibitor:	0.117	Pgp-substrate:	0.055
PAMPA:	0.0 ? 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):	0.726
20% Bioavailability (F20%):	0.832	30% Bioavailability (F30%):	0.968
50% Bioavailability (F50%):	0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.053	MRP1:	0.975
Plasma Protein Binding (PPB):	99.085%	Volume Distribution (VD):	1.026
Fu:	1.194% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.403
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.835
BSEP inhibitor:	0.991

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.928
CYP2C19-inhibitor:	0.179	CYP2C19-substrate:	0.136
CYP2C9-inhibitor:	0.674	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.046	CYP2D6-substrate:	0.999
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.979
CYP2B6-substrate:	0.13	CYP2C8-inhibitor:	1.0
HLM stability:	0.581 ? 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):

5.265

Half-life (T1/2):

0.555

ADMET: Toxicity

hERG Blockers:	0.568	hERG Blockers (10um):	0.848
Human Hepatotoxicity (H-HT):	0.442	Drug-induced Liver Injury (DILI):	0.194
AMES Toxicity:	0.038	Rat Oral Acute Toxicity:	0.069
Maximum Recommended Daily Dose:	0.468	Skin Sensitization:	0.983
Carcinogencity:	0.157	Eye Corrosion:	0.947
Eye Irritation:	0.989	Respiratory Toxicity:	0.792
Drug-induced Neurotoxicity:	0.039	Ototoxicity:	0.189
Hematotoxicity:	0.111	Drug-induced Nephrotoxicity:	0.191
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.057
A549 Cytotoxicity:	0.652	Hek293 Cytotoxicity:	0.207
BCF:	0.682 ? 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:	4.439 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.924 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.575 ? 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
NPO983	Streptomyces rochei	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO52595	Streptomyces sundarbansensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO983	Streptomyces rochei	Species	Streptomycetaceae	Bacteria	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	21
IC50	3

Activity Type	# Activity
Individual protein	20
Cell line	3
Unchecked	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Inhibition	=	14.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	37.0	%	PMID[14521402]
NPT1287	Individual protein	Cannabinoid CB2 receptor	Homo sapiens	Inhibition	=	6.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	34.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	6.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	20.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	36.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	17.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	2.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	5.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	51.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	12.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	46.0	%	PMID[14521402]
NPT1260	Individual protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	8.0	%	PMID[14521402]
NPT4445	Individual protein	N-acylsphingosine-amidohydrolase	Homo sapiens	IC50	=	19000.0	nM	PMID[16078824]
NPT4445	Individual protein	N-acylsphingosine-amidohydrolase	Homo sapiens	Inhibition	=	18.0	%	PMID[20022504]
NPT4445	Individual protein	N-acylsphingosine-amidohydrolase	Homo sapiens	IC50	=	19000.0	nM	PMID[20022504]
NPT4445	Individual protein	N-acylsphingosine-amidohydrolase	Homo sapiens	Inhibition	=	84.0	%	PMID[14521402]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT521	Cell line	RBL-2H3	Rattus norvegicus	Inhibition	=	29.0	%	PMID[14521402]
NPT521	Cell line	RBL-2H3	Rattus norvegicus	Inhibition	=	16.0	%	PMID[14521402]
NPT521	Cell line	RBL-2H3	Rattus norvegicus	Inhibition	=	5.0	%	PMID[14521402]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	19054.61	nM	PMID[14521402]

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 NPC603863 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	24700
0.1-0.2	22500
0.2-0.3	2182
0.3-0.4	370
0.4-0.5	69
0.5-0.6	10
0.6-0.7	11
0.7-0.8	1
0.8-0.85	1
0.85-0.9	1
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9091	High Similarity	NPC63182
0.9091	High Similarity	NPC145045
0.9091	High Similarity	NPC52700
0.8636	High Similarity	NPC105329
0.8261	Intermediate Similarity	NPC326957
0.7826	Intermediate Similarity	NPC273545
0.75	Intermediate Similarity	NPC47363
0.75	Intermediate Similarity	NPC287231
0.7407	Intermediate Similarity	NPC314084
0.6957	Remote Similarity	NPC176500
0.6897	Remote Similarity	NPC489810
0.6522	Remote Similarity	NPC94368
0.6207	Remote Similarity	NPC23155
0.6	Remote Similarity	NPC201622
0.6	Remote Similarity	NPC305660
0.6	Remote Similarity	NPC12156
0.6	Remote Similarity	NPC161097
0.6	Remote Similarity	NPC28598
0.6	Remote Similarity	NPC22903
0.6	Remote Similarity	NPC54980
0.5806	Remote Similarity	NPC55678
0.5625	Remote Similarity	NPC478976
0.5556	Remote Similarity	NPC250028
0.5556	Remote Similarity	NPC236579
0.5556	Remote Similarity	NPC80234
0.5556	Remote Similarity	NPC203531
0.5556	Remote Similarity	NPC256163
0.5556	Remote Similarity	NPC40597
0.5556	Remote Similarity	NPC317128
0.5143	Remote Similarity	NPC148192

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC603863 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6847
0.1-0.2	2128
0.2-0.3	154
0.3-0.4	16
0.4-0.5	2
0.5-0.6	2
0.6-0.7	0
0.7-0.8	1
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
0.75	Intermediate Similarity	NPD2699	Pre-clinical
0.5806	Remote Similarity	NPD6125	Phase 4
0.5143	Remote Similarity	NPD3730	Pre-clinical

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