NPs Basic Information
|
Name |
(3S,4S)-3,4,6,8-tetrahydroxytetralin-1-one
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
(3S,4S)-3,4,6,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
C1[C@@H]([C@H](C2=C(C1=O)C(=CC(=C2)O)O)O)O
|
|
| InChI |
InChI=1S/C10H10O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,8,10-12,14-15H,3H2/t8-,10-/m0/s1
|
|
| InChIKey |
BHKWJBLOULPVEY-WPRPVWTQSA-N
|
|
| Synonyms |
4-Hydroxyscytalone; (3S,4S)-4-Hydroxyscytalone; J3.509.358C; (3S,4S)-3,4,6,8-tetrahydroxytetralin-1-one
|
|
| CAS | NA | |
| PubChem CID | 71588318 | |
| 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: | 210.18 | ALogp: | -0.2 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.282 | MDCK Permeability: | 0.00000466 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.059 |
| Human Intestinal Absorption (HIA): | 0.458 | 20% Bioavailability (F20%): | 0.95 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.422 | Plasma Protein Binding (PPB): | 49.12% |
| Volume Distribution (VD): | 1.108 | Fu: | 55.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.756 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.094 |
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ADMET: Excretion
| Clearance (CL): | 12.293 | Half-life (T1/2): | 0.691 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.547 | AMES Toxicity: | 0.408 |
| Rat Oral Acute Toxicity: | 0.202 | Maximum Recommended Daily Dose: | 0.121 |
| Skin Sensitization: | 0.517 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.399 |
| Respiratory Toxicity: | 0.389 |
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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 | ||
| ENC005853 |  |
1.000 | D07MGA |  |
0.365 | ||
| ENC006107 |  |
1.000 | D07EXH |  |
0.280 | ||
| ENC003216 |  |
1.000 | D04AIT |  |
0.273 | ||
| ENC006047 |  |
0.694 | D0K8KX |  |
0.266 | ||
| ENC006044 |  |
0.630 | D0AZ8C |  |
0.243 | ||
| ENC004790 |  |
0.592 | D0Z1FX |  |
0.222 | ||
| ENC005067 |  |
0.592 | D0R6BI |  |
0.222 | ||
| ENC003360 |  |
0.592 | D0R9WP |  |
0.216 | ||
| ENC001509 |  |
0.560 | D0I9HF |  |
0.215 | ||
| ENC006140 |  |
0.560 | D0I3RO |  |
0.215 | ||