NPs Basic Information
|
Name |
(R)-5-hydroxymellein
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1Cc2c(O)ccc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C10H10O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m1/s1
|
|
| InChIKey |
OYNVCZYCJBELMQ-RXMQYKEDSA-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: | 194.19 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.487 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.557 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.389 | Plasma Protein Binding (PPB): | 92.26% |
| Volume Distribution (VD): | 0.607 | Fu: | 7.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.864 | CYP1A2-substrate: | 0.543 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.093 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.871 |
| CYP2D6-inhibitor: | 0.753 | CYP2D6-substrate: | 0.537 |
| CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.166 |
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ADMET: Excretion
| Clearance (CL): | 16.481 | Half-life (T1/2): | 0.825 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.605 | AMES Toxicity: | 0.181 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.548 | Carcinogencity: | 0.765 |
| Eye Corrosion: | 0.187 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.382 |
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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 | ||
| ENC002309 |  |
0.727 | D07MGA |  |
0.320 | ||
| ENC005023 |  |
0.727 | D02NSF |  |
0.282 | ||
| ENC002310 |  |
0.717 | D04JHN |  |
0.273 | ||
| ENC004808 |  |
0.688 | D0H6QU |  |
0.267 | ||
| ENC005940 |  |
0.688 | D0BA6T |  |
0.262 | ||
| ENC003320 |  |
0.681 | D0T7OW |  |
0.259 | ||
| ENC002045 |  |
0.625 | D04PHC |  |
0.259 | ||
| ENC005941 |  |
0.615 | D0V9EN |  |
0.259 | ||
| ENC000856 |  |
0.574 | D0U0OT |  |
0.258 | ||
| ENC002082 |  |
0.574 | D07MOX |  |
0.250 | ||