NPs Basic Information
|
Name |
(3S,4R)-3,4,6-trihydroxy-3,4-dihydronaphthalen-1(2H)-one
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
3,4,6-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
O=C1CC(O)C(O)c2cc(O)ccc21
|
|
| InChI |
InChI=1S/C10H10O4/c11-5-1-2-6-7(3-5)10(14)9(13)4-8(6)12/h1-3,9-11,13-14H,4H2/t9-,10+/m0/s1
|
|
| InChIKey |
FMZIHARDSLUFAC-VHSXEESVSA-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: | 194.19 | ALogp: | 0.4 |
| 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: | -4.888 | MDCK Permeability: | 0.00000986 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.082 | 20% Bioavailability (F20%): | 0.164 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 39.88% |
| Volume Distribution (VD): | 1.024 | Fu: | 62.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.082 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.816 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.446 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 9.542 | Half-life (T1/2): | 0.656 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.175 |
| Rat Oral Acute Toxicity: | 0.607 | Maximum Recommended Daily Dose: | 0.075 |
| Skin Sensitization: | 0.141 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.276 |
| Respiratory Toxicity: | 0.193 |
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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 | ||
| ENC003267 |  |
0.583 | D0Z1FX |  |
0.311 | ||
| ENC005067 |  |
0.583 | D00ZFP |  |
0.284 | ||
| ENC006108 |  |
0.583 | D07MGA |  |
0.269 | ||
| ENC002593 |  |
0.583 | D08QMX |  |
0.267 | ||
| ENC004790 |  |
0.583 | D03DXN |  |
0.265 | ||
| ENC005843 |  |
0.583 | D0YF3X |  |
0.262 | ||
| ENC006141 |  |
0.574 | D0P6VV |  |
0.254 | ||
| ENC002936 |  |
0.560 | D0S2BV |  |
0.250 | ||
| ENC005853 |  |
0.560 | D03UOT |  |
0.250 | ||
| ENC006107 |  |
0.560 | D0R6BI |  |
0.244 | ||