NPs Basic Information
|
Name |
(+)-3,4-dihydro-3,4,8-trihydroxy-1(2H)-naphthalenone
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
4-methylidene-2,3-dihydro-1H-naphthalene-1,2,5-triol
|
|
| SMILES |
C=C1CC(O)C(O)c2cccc(O)c21
|
|
| InChI |
InChI=1S/C11H12O3/c1-6-5-9(13)11(14)7-3-2-4-8(12)10(6)7/h2-4,9,11-14H,1,5H2/t9-,11+/m1/s1
|
|
| InChIKey |
WPGQRWBHTZQOSI-KOLCDFICSA-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: | 1.2 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.866 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.651 |
| 30% Bioavailability (F30%): | 0.076 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.283 | Plasma Protein Binding (PPB): | 54.42% |
| Volume Distribution (VD): | 1.589 | Fu: | 51.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.42 | CYP1A2-substrate: | 0.159 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.314 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.089 | CYP2D6-substrate: | 0.357 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.213 |
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ADMET: Excretion
| Clearance (CL): | 10.502 | Half-life (T1/2): | 0.513 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.319 | AMES Toxicity: | 0.618 |
| Rat Oral Acute Toxicity: | 0.857 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.704 | Carcinogencity: | 0.637 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.129 |
| Respiratory Toxicity: | 0.351 |
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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 | ||
| ENC004790 |  |
0.727 | D05SHK |  |
0.256 | ||
| ENC005067 |  |
0.727 | D07HBX |  |
0.250 | ||
| ENC002593 |  |
0.727 | D0H6QU |  |
0.250 | ||
| ENC005843 |  |
0.727 | D0H1AR |  |
0.245 | ||
| ENC003267 |  |
0.727 | D0S0LZ |  |
0.245 | ||
| ENC001083 |  |
0.520 | D0Z1FX |  |
0.244 | ||
| ENC005234 |  |
0.520 | D07MOX |  |
0.228 | ||
| ENC006108 |  |
0.520 | D04QZD |  |
0.227 | ||
| ENC005233 |  |
0.520 | D0WE3O |  |
0.225 | ||
| ENC004398 |  |
0.490 | D07MGA |  |
0.222 | ||