Natural Product: NPC296920

Natural Product IDNPC296920
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Resveratrol 4'-Methyl Ether
IUPAC Name 5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL291501
PubChem CID 6255462
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000253] Stilbenes

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

  Chemical Representations

Standard InCHIKey IHVRWFJGOIWMGC-NSCUHMNNSA-N
Standard InCHI InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+
SMILES COc1ccc(cc1)/C=C/c1cc(O)cc(c1)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   242.09 Volume:   258.799
?
Van der Waals volume.
Dense:   0.935 LogP:   3.783
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   3.606
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -3.656
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   3.0 Rigid Bonds:   13.0
TPSA:   49.69
?
Topological Polar Surface Area.
 H-Bond Acceptor:   3.0
H-Bond Donor:   2.0 Rings:   2.0
Heavy Atoms:   3.0

MedChem Properties

QED Drug-Likeness Score:   0.812 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   1.97 Fsp3:   0.067
MCE-18:   11.0
?
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:   Rejected
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.89 Fluc inhibitor:   1.0
?
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:   0.714
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.969 Promiscuous compounds:   0.882

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.888 MDCK Permeability:   -4.804
Pgp-inhibitor:   0.116 Pgp-substrate:   0.002
PAMPA:   0.053
?
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%):   0.798 30% Bioavailability (F30%):   0.783
50% Bioavailability (F50%):   0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.006 MRP1:   0.004
Plasma Protein Binding (PPB):   81.61% Volume Distribution (VD):   -0.012
Fu: 16.776%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.998
OATP1B3 inhibitor:   1.0 BCRP inhibitor:   0.827
BSEP inhibitor:   0.917

ADMET: Metabolism

CYP1A2-inhibitor:   0.726 CYP1A2-substrate:   0.039
CYP2C19-inhibitor:   0.011 CYP2C19-substrate:   0.006
CYP2C9-inhibitor:   0.386 CYP2C9-substrate:   0.008
CYP2D6-inhibitor:   0.999 CYP2D6-substrate:   0.912
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.061
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   1.0
HLM stability:   0.793
?
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):  9.955 Half-life (T1/2):  1.226

ADMET: Toxicity

hERG Blockers:  0.362 hERG Blockers (10um):  0.628
Human Hepatotoxicity (H-HT):  0.646 Drug-induced Liver Injury (DILI):  0.212
AMES Toxicity:  0.716 Rat Oral Acute Toxicity:  0.309
Maximum Recommended Daily Dose:  0.768 Skin Sensitization:  0.822
Carcinogencity:  0.573 Eye Corrosion:  0.164
Eye Irritation:  0.994 Respiratory Toxicity:  0.603
Drug-induced Neurotoxicity:  0.534 Ototoxicity:  0.214
Hematotoxicity:  0.085 Drug-induced Nephrotoxicity:  0.197
Genotoxicity:  0.765 RPMI-8226 Immunitoxicity:  0.074
A549 Cytotoxicity:  0.34 Hek293 Cytotoxicity:  0.759
BCF:   2.068
?
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:   3.784
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   6.106
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   5.398
?
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
NPO88 Rheum undulatum Species Polygonaceae Eukaryota rhizome n.a. n.a. PMID[10714491]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. PMID[12016928]
NPO14482 Rumex bucephalophorus Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[14510615]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota stems Ningming County, Guangxi autonomous region, China 2006-Jan PMID[17883259]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. PMID[21661731]
NPO20665 Erythrophleum lasianthum Species Fabaceae Eukaryota Seeds n.a. n.a. PMID[9392877]
NPO20665 Erythrophleum lasianthum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15391 Taraxacum kok-saghyz Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14482 Rumex bucephalophorus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13229 Clibadium sprucei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13545 Danaus gilippus Species Nymphalidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14554 Stevia ovata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15391 Taraxacum kok-saghyz Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14482 Rumex bucephalophorus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20665 Erythrophleum lasianthum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14554 Stevia ovata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13545 Danaus gilippus Species Nymphalidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13229 Clibadium sprucei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12714 Dracaena cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7632 Rheum tanguticum Species Polygonaceae 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
NPT30 Individual protein Cyclooxygenase-1 Homo sapiens IC50 = 25800.0 nM PMID[18487053]
NPT31 Individual protein Cyclooxygenase-2 Homo sapiens IC50 = 19600.0 nM PMID[18487053]
NPT1119 Individual protein Arachidonate 12-lipoxygenase Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT1604 Individual protein Cytochrome P450 1B1 Homo sapiens IC50 = 800.0 nM DOI[10.1039/C3MD00317E]
NPT1604 Individual protein Cytochrome P450 1B1 Homo sapiens Ki = 2100.0 nM DOI[10.1039/C0MD00242A]
NPT1603 Individual protein Cytochrome P450 1A1 Homo sapiens Ki = 160.0 nM DOI[10.1039/C0MD00242A]
NPT346 Individual protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens FC = 0.3 n.a. PMID[28576617]
NPT1604 Individual protein Cytochrome P450 1B1 Homo sapiens Ki = 2060.0 nM PMID[28458135]
NPT483 Individual protein Prelamin-A/C Homo sapiens Potency = 11220.2 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 3548.1 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 1412.5 nM PubChem BioAssay data set
NPT365 Individual protein NAD(P)H dehydrogenase [quinone] 1 Mus musculus Activity > 20.0 uM PMID[21215623]
NPT72 Individual protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 134.99 % PMID[23571415]
NPT5816 Individual protein Peroxisome proliferator-activated receptor alpha Rattus norvegicus Activity > 2.0 n.a. PMID[18272370]
NPT48 Individual protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT73 Individual protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 300.18 % PMID[23571415]
NPT544 Protein family Estrogen receptor Homo sapiens FC = 0.6 n.a. PMID[29402747]

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell line P388 Mus musculus ED50 = 28.9 ug ml-1 PMID[12036362]
NPT1081 Cell line BXPC-3 Homo sapiens GI50 = 6.3 ug.mL-1 PMID[12036362]
NPT83 Cell line MCF7 Homo sapiens GI50 = 3.4 ug.mL-1 PMID[12036362]
NPT395 Cell line SF-268 Homo sapiens GI50 = 3.1 ug.mL-1 PMID[12036362]
NPT575 Cell line KM-20L2 Homo sapiens GI50 = 3.8 ug.mL-1 PMID[12036362]
NPT90 Cell line DU-145 Homo sapiens GI50 = 2.7 ug.mL-1 PMID[12036362]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 > 50000.0 nM PMID[16250636]
NPT139 Cell line HT-29 Homo sapiens IC50 = 24500.0 nM PMID[20627379]
NPT492 Cell line Caco-2 Homo sapiens IC50 > 30000.0 nM PMID[20627379]
NPT519 Cell line SH-SY5Y Homo sapiens Activity = 80.0 % PMID[29407944]
NPT451 Organism Helicobacter pylori Helicobacter pylori MIC = 264500.0 nM PMID[17883259]
NPT587 Tissue Liver microsome Rattus norvegicus EC50 = 661000.0 nM DOI[10.1007/s00044-009-9236-2]
NPT2580 Organism Candida dubliniensis Candida dubliniensis MIC95 = 150.0 ug ml-1 PMID[25014026]
NPT554 Organism Candida glabrata Candida glabrata MIC95 = 150.0 ug ml-1 PMID[25014026]
NPT820 Organism Clavispora lusitaniae Clavispora lusitaniae MIC95 = 300.0 ug ml-1 PMID[25014026]
NPT188 Organism Candida parapsilosis Candida parapsilosis MIC95 = 300.0 ug ml-1 PMID[25014026]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. Activity = 2.49 n.a. PMID[17316918]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. Activity = 87.0 % PMID[17316918]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 > 25000.0 nM PMID[21215623]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. EC50 = 2400.0 nM DOI[10.1007/s00044-009-9236-2]
NPT3678 Organism Candida inconspicua Candida inconspicua MIC95 = 300.0 ug ml-1 PMID[25014026]
NPT3153 Organism Kluyveromyces marxianus Kluyveromyces marxianus MIC95 = 150.0 ug ml-1 PMID[25014026]
NPT1 Others Radical scavenging activity n.a. EC50 = 48.6 n.a. PMID[12749887]
NPT20967 Cell line Platelet n.a. IC50 = 12.9 ug PMID[9392877]
NPT20967 Cell line Platelet n.a. IC50 = 119.14 ug PMID[9392877]
NPT1173 Organism Candida albicans SC5314 Candida albicans SC5314 MIC95 = 150.0 ug ml-1 PMID[25014026]
NPT3676 Organism Candida famata Candida famata MIC95 = 18.0 ug ml-1 PMID[25014026]
NPT2578 Organism Pichia guilliermondii Meyerozyma guilliermondii MIC95 = 150.0 ug ml-1 PMID[25014026]
NPT187 Organism Issatchenkia orientalis Pichia kudriavzevii MIC95 = 150.0 ug ml-1 PMID[25014026]
NPT3677 Organism Pichia norvegensis Pichia norvegensis MIC95 = 75.0 ug ml-1 PMID[25014026]
NPT2 Others Unspecified n.a. GI50 = 6.8 ug.mL-1 PMID[12036362]
NPT2 Others Unspecified n.a. Activity = 1.14 uM PMID[17316918]
NPT2 Others Unspecified n.a. Potency = 35481.3 nM PubChem BioAssay data set
NPT186 Organism Candida tropicalis Candida tropicalis MIC95 = 300.0 ug ml-1 PMID[25014026]

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus IC50 > 30000.0 nM PMID[10714491]
NPT32 Organism Mus musculus Mus musculus Inhibition = 13.0 % PMID[10714491]





 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
- Danio rerio LC50 = 32000.0 nM PMID[29407944]
- Danio rerio LOAEL = 100.0 uM PMID[29407944]
- Danio rerio NOAEL = 10.0 uM PMID[29407944]

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
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 NPC296920 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC90520
0.75 Intermediate Similarity NPC474565
0.7222 Intermediate Similarity NPC232084
0.7222 Intermediate Similarity NPC247364
0.7059 Intermediate Similarity NPC61516
0.6 Remote Similarity NPC10932
0.5882 Remote Similarity NPC291789
0.5882 Remote Similarity NPC248573
0.5882 Remote Similarity NPC161571
0.5882 Remote Similarity NPC275053
0.5854 Remote Similarity NPC203113
0.5789 Remote Similarity NPC608070
0.5714 Remote Similarity NPC166759
0.5577 Remote Similarity NPC480676
0.5556 Remote Similarity NPC82016
0.5366 Remote Similarity NPC280606
0.5366 Remote Similarity NPC94045
0.5294 Remote Similarity NPC26080
0.5294 Remote Similarity NPC165686
0.5143 Remote Similarity NPC114392
0.5135 Remote Similarity NPC34864
0.5135 Remote Similarity NPC105727
0.5135 Remote Similarity NPC58427

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC296920 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.5882 Remote Similarity NPD1242 Phase 3

Bioactivity similarity

  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