NPs Basic Information
|
Name |
3-hydroxymellein
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
3-methyl-1-methylidene-4H-isochromene-3,8-diol
|
|
| SMILES |
C=C1OC(C)(O)Cc2cccc(O)c21
|
|
| InChI |
InChI=1S/C11H12O3/c1-7-10-8(4-3-5-9(10)12)6-11(2,13)14-7/h3-5,12-13H,1,6H2,2H3/t11-/m1/s1
|
|
| InChIKey |
RUTANJPQCFZRDW-LLVKDONJSA-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: | 192.21 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.49 | MDCK Permeability: | 0.00003580 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.524 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.759 | Plasma Protein Binding (PPB): | 78.39% |
| Volume Distribution (VD): | 1.052 | Fu: | 15.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.883 | CYP1A2-substrate: | 0.472 |
| CYP2C19-inhibitor: | 0.233 | CYP2C19-substrate: | 0.285 |
| CYP2C9-inhibitor: | 0.169 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.43 | CYP2D6-substrate: | 0.478 |
| CYP3A4-inhibitor: | 0.281 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 11.974 | Half-life (T1/2): | 0.455 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.436 | AMES Toxicity: | 0.172 |
| Rat Oral Acute Toxicity: | 0.14 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.521 | Carcinogencity: | 0.639 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.605 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC004794 |  |
0.583 | D0H6QU |  |
0.267 | ||
| ENC000584 |  |
0.423 | D07HBX |  |
0.250 | ||
| ENC002082 |  |
0.423 | D08NQZ |  |
0.232 | ||
| ENC000856 |  |
0.423 | D0H1AR |  |
0.232 | ||
| ENC003031 |  |
0.418 | D09OQV |  |
0.229 | ||
| ENC005091 |  |
0.390 | D04EYC |  |
0.228 | ||
| ENC004829 |  |
0.386 | D0WE3O |  |
0.225 | ||
| ENC003945 |  |
0.386 | D0O6IU |  |
0.224 | ||
| ENC005104 |  |
0.382 | D0A3HB |  |
0.220 | ||
| ENC002975 |  |
0.370 | D02NSF |  |
0.220 | ||