NPs Basic Information
|
Name |
3alpha,4alpha,8-Trihydroxytetralin-1-one
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(3S,4R)-3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
C1[C@@H]([C@@H](C2=C(C1=O)C(=CC=C2)O)O)O
|
|
| InChI |
InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10+/m0/s1
|
|
| InChIKey |
HPIFRXWPEZBFHJ-WCBMZHEXSA-N
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|
| Synonyms |
ZINC13480596; 3alpha,4alpha,8-Trihydroxytetralin-1-one; 3,4-dihydro-3,4,8-trihydroxy-1(2H)-naphthalenone
|
|
| CAS | NA | |
| PubChem CID | 102424649 | |
| 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: | 0.1 |
| 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: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.995 | MDCK Permeability: | 0.00000755 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.573 | 20% Bioavailability (F20%): | 0.486 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 45.51% |
| Volume Distribution (VD): | 1.207 | Fu: | 59.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.204 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.749 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 8.188 | Half-life (T1/2): | 0.54 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.508 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.682 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.239 | Carcinogencity: | 0.327 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.586 |
| Respiratory Toxicity: | 0.333 |
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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 | ||
| ENC005067 |  |
1.000 | D07MGA |  |
0.286 | ||
| ENC004790 |  |
1.000 | D07HBX |  |
0.275 | ||
| ENC006108 |  |
0.652 | D0S0LZ |  |
0.271 | ||
| ENC003216 |  |
0.592 | D05SHK |  |
0.256 | ||
| ENC005853 |  |
0.592 | D0H6QU |  |
0.250 | ||
| ENC006107 |  |
0.592 | D08NQZ |  |
0.245 | ||
| ENC001083 |  |
0.583 | D0H1AR |  |
0.245 | ||
| ENC006140 |  |
0.583 | D0Z1FX |  |
0.244 | ||
| ENC005395 |  |
0.574 | D04QZD |  |
0.243 | ||
| ENC005241 |  |
0.574 | D01WJL |  |
0.241 | ||