NPs Basic Information
|
Name |
4′-(S)-(3,5-Dihydroxyphenyl)-4′-hydroxy-6′-methylcyclopent-1′-en-5′-one
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one
|
|
| SMILES |
CC1=C(c2cc(O)cc(O)c2)C(=O)C(O)C1
|
|
| InChI |
InChI=1S/C12H12O4/c1-6-2-10(15)12(16)11(6)7-3-8(13)5-9(14)4-7/h3-5,10,13-15H,2H2,1H3/t10-/m0/s1
|
|
| InChIKey |
QRTRJOXGGOWVOC-JTQLQIEISA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 220.22 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.647 | MDCK Permeability: | 0.00000924 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.051 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 84.47% |
| Volume Distribution (VD): | 0.521 | Fu: | 18.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.367 | CYP1A2-substrate: | 0.427 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.37 |
| CYP3A4-inhibitor: | 0.617 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 16.184 | Half-life (T1/2): | 0.768 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.126 |
| Drug-inuced Liver Injury (DILI): | 0.544 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.34 | Maximum Recommended Daily Dose: | 0.657 |
| Skin Sensitization: | 0.505 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.21 |
| Respiratory Toxicity: | 0.292 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005308 |  |
0.712 | D07EXH |  |
0.396 | ||
| ENC003894 |  |
0.712 | D02UFG |  |
0.317 | ||
| ENC002518 |  |
0.455 | D07MGA |  |
0.316 | ||
| ENC003305 |  |
0.435 | D0M8RC |  |
0.308 | ||
| ENC000353 |  |
0.426 | D04AIT |  |
0.278 | ||
| ENC004397 |  |
0.397 | D0K8KX |  |
0.272 | ||
| ENC005214 |  |
0.385 | D04XEG |  |
0.268 | ||
| ENC004676 |  |
0.373 | D08QJS |  |
0.232 | ||
| ENC003360 |  |
0.373 | D0Y7PG |  |
0.228 | ||
| ENC003000 |  |
0.373 | D0S5CH |  |
0.222 | ||