NPs Basic Information
|
Name |
(r)-4,6,8-Trihydroxy-3,4-dihydro-1(2h)-naphthalenone
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| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(4R)-4,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
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|
| SMILES |
C1CC(=O)C2=C([C@@H]1O)C=C(C=C2O)O
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|
| InChI |
InChI=1S/C10H10O4/c11-5-3-6-7(12)1-2-8(13)10(6)9(14)4-5/h3-4,7,11-12,14H,1-2H2/t7-/m1/s1
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|
| InChIKey |
YIIXGDYMMKWBPB-SSDOTTSWSA-N
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|
| Synonyms |
(r)-4,6,8-trihydroxy-3,4-dihydro-1(2h)-naphthalenone
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|
| CAS | NA | |
| PubChem CID | 129834663 | |
| 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: | 0.8 |
| 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: | 0.585 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.016 | MDCK Permeability: | 0.00000631 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.053 |
| Human Intestinal Absorption (HIA): | 0.507 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.259 | Plasma Protein Binding (PPB): | 53.96% |
| Volume Distribution (VD): | 0.828 | Fu: | 47.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.477 | CYP1A2-substrate: | 0.32 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.687 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.288 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.166 |
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ADMET: Excretion
| Clearance (CL): | 16.456 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.317 | AMES Toxicity: | 0.329 |
| Rat Oral Acute Toxicity: | 0.585 | Maximum Recommended Daily Dose: | 0.244 |
| Skin Sensitization: | 0.894 | Carcinogencity: | 0.426 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.711 |
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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 | ||
| ENC003000 |  |
1.000 | D07MGA |  |
0.338 | ||
| ENC004397 |  |
0.652 | D07EXH |  |
0.292 | ||
| ENC003216 |  |
0.592 | D04AIT |  |
0.263 | ||
| ENC005853 |  |
0.592 | D0R6BI |  |
0.260 | ||
| ENC006107 |  |
0.592 | D0K8KX |  |
0.256 | ||
| ENC002936 |  |
0.592 | D00ZFP |  |
0.234 | ||
| ENC002027 |  |
0.574 | D0O1UZ |  |
0.232 | ||
| ENC005395 |  |
0.574 | D08QJS |  |
0.231 | ||
| ENC004791 |  |
0.574 | D0Z1FX |  |
0.228 | ||
| ENC002252 |  |
0.574 | D03DXN |  |
0.221 | ||