NPs Basic Information
|
Name |
(7S,8R)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
(7S,8R)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
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|
| SMILES |
CC1=CC2=C(C(=O)[C@@]([C@@H](C2=CO1)O)(C)O)C=O
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|
| InChI |
InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m1/s1
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|
| InChIKey |
QVMUHZHZYCDMAI-VXGBXAGGSA-N
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|
| Synonyms |
Austdiol; ZINC1610696
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|
| CAS | NA | |
| PubChem CID | 92150829 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 236.22 | ALogp: | -1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.686 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.216 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.79 | Plasma Protein Binding (PPB): | 71.11% |
| Volume Distribution (VD): | 1.698 | Fu: | 25.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.836 | CYP1A2-substrate: | 0.33 |
| CYP2C19-inhibitor: | 0.115 | CYP2C19-substrate: | 0.497 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.061 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 2.385 | Half-life (T1/2): | 0.526 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.547 |
| Drug-inuced Liver Injury (DILI): | 0.502 | AMES Toxicity: | 0.919 |
| Rat Oral Acute Toxicity: | 0.945 | Maximum Recommended Daily Dose: | 0.887 |
| Skin Sensitization: | 0.846 | Carcinogencity: | 0.959 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.204 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC003643 |  |
0.632 | D0K7LU |  |
0.205 | ||
| ENC003295 |  |
0.493 | D06JGH |  |
0.192 | ||
| ENC003987 |  |
0.417 | D03GET |  |
0.191 | ||
| ENC001876 |  |
0.416 | D0J2NK |  |
0.191 | ||
| ENC005437 |  |
0.405 | D06XWB |  |
0.188 | ||
| ENC005435 |  |
0.400 | D0E9KA |  |
0.187 | ||
| ENC005436 |  |
0.400 | D08NQZ |  |
0.183 | ||
| ENC004373 |  |
0.373 | D0N0OU |  |
0.183 | ||
| ENC002773 |  |
0.365 | D0C1SF |  |
0.183 | ||
| ENC004586 |  |
0.318 | D07JGT |  |
0.182 | ||