NPs Basic Information
|
Name |
1(2H)-Naphthalenone, 3,4-dihydro-4,5-dihydroxy-, (S)-
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
(4S)-4,5-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
C1CC(=O)C2=C([C@H]1O)C(=CC=C2)O
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|
| InChI |
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,9,12-13H,4-5H2/t9-/m0/s1
|
|
| InChIKey |
RSPQGKRRFSZVPZ-VIFPVBQESA-N
|
|
| Synonyms |
Sclerone; 1(2H)-Naphthalenone, 3,4-dihydro-4,5-dihydroxy-, (S)-; 4,5-Dihydroxy-3,4-dihydro-1(2H)-naphthalenone #; 22332-51-0
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|
| CAS | NA | |
| PubChem CID | 22217226 | |
| 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: | 178.18 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.638 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.658 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.906 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.964 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.587 | Plasma Protein Binding (PPB): | 31.87% |
| Volume Distribution (VD): | 0.786 | Fu: | 68.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.267 | CYP1A2-substrate: | 0.391 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.291 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.597 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.253 |
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ADMET: Excretion
| Clearance (CL): | 12.475 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.156 |
| Drug-inuced Liver Injury (DILI): | 0.15 | AMES Toxicity: | 0.478 |
| Rat Oral Acute Toxicity: | 0.61 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.317 | Carcinogencity: | 0.811 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.859 |
| Respiratory Toxicity: | 0.666 |
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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 | ||
| ENC005720 |  |
1.000 | D0H6QU |  |
0.310 | ||
| ENC005721 |  |
0.667 | D0Q5NX |  |
0.290 | ||
| ENC005241 |  |
0.636 | D00IUG |  |
0.288 | ||
| ENC004791 |  |
0.636 | D07HBX |  |
0.286 | ||
| ENC005395 |  |
0.636 | D0A3ZU |  |
0.282 | ||
| ENC006108 |  |
0.574 | D0U7GK |  |
0.271 | ||
| ENC006141 |  |
0.565 | D04FVU |  |
0.263 | ||
| ENC006142 |  |
0.556 | D0R8PX |  |
0.262 | ||
| ENC002671 |  |
0.528 | D01WJL |  |
0.250 | ||
| ENC005719 |  |
0.510 | D0C4YC |  |
0.250 | ||