NPs Basic Information
|
Name |
Didymelol A
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(2S)-2,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
C1CC2=C(C(=CC(=C2)O)O)C(=O)[C@H]1O
|
|
| InChI |
InChI=1S/C10H10O4/c11-6-3-5-1-2-7(12)10(14)9(5)8(13)4-6/h3-4,7,11-13H,1-2H2/t7-/m0/s1
|
|
| InChIKey |
NRPXQYIDWZRGNY-ZETCQYMHSA-N
|
|
| Synonyms |
Didymelol A
|
|
| CAS | NA | |
| PubChem CID | 156582507 | |
| 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: | 194.18 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.057 | MDCK Permeability: | 0.00000672 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.425 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.335 | Plasma Protein Binding (PPB): | 58.17% |
| Volume Distribution (VD): | 0.751 | Fu: | 44.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.386 | CYP1A2-substrate: | 0.16 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.53 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.281 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 17.302 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.114 |
| Drug-inuced Liver Injury (DILI): | 0.568 | AMES Toxicity: | 0.292 |
| Rat Oral Acute Toxicity: | 0.397 | Maximum Recommended Daily Dose: | 0.239 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.564 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.456 |
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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 | ||
| ENC003360 |  |
0.652 | D07MGA |  |
0.320 | ||
| ENC003000 |  |
0.652 | D07EXH |  |
0.292 | ||
| ENC001509 |  |
0.583 | D00ZFP |  |
0.267 | ||
| ENC005248 |  |
0.490 | D04AIT |  |
0.263 | ||
| ENC005249 |  |
0.490 | D0Z1FX |  |
0.260 | ||
| ENC000960 |  |
0.490 | D0K8KX |  |
0.256 | ||
| ENC003870 |  |
0.477 | D03DXN |  |
0.250 | ||
| ENC003158 |  |
0.477 | D08QMX |  |
0.250 | ||
| ENC002701 |  |
0.477 | D0R6BI |  |
0.244 | ||
| ENC003244 |  |
0.477 | D0H6QU |  |
0.234 | ||