NPs Basic Information
|
Name |
(-)-trans-(3R,4R)-3,4,8-trihydroxy-6,7-dimethyl-3,4- dihydronaphthalen-1(2H)-one
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
3,4,8-trihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
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|
| SMILES |
Cc1cc2c(c(O)c1C)C(=O)CC(O)C2O
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|
| InChI |
InChI=1S/C12H14O4/c1-5-3-7-10(11(15)6(5)2)8(13)4-9(14)12(7)16/h3,9,12,14-16H,4H2,1-2H3/t9-,12-/m1/s1
|
|
| InChIKey |
VRGDKEJODCLSBA-BXKDBHETSA-N
|
|
| Synonyms |
NA
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|
| 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: | 222.24 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.62 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00001000 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.038 |
| 30% Bioavailability (F30%): | 0.095 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 97.62% |
| Volume Distribution (VD): | 0.359 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.813 | CYP1A2-substrate: | 0.827 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.381 | CYP2C9-substrate: | 0.663 |
| CYP2D6-inhibitor: | 0.548 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.317 | CYP3A4-substrate: | 0.223 |
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ADMET: Excretion
| Clearance (CL): | 14.965 | Half-life (T1/2): | 0.79 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.846 | AMES Toxicity: | 0.434 |
| Rat Oral Acute Toxicity: | 0.167 | Maximum Recommended Daily Dose: | 0.123 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.148 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.654 |
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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 | ||
| ENC002782 |  |
0.607 | D07MGA |  |
0.256 | ||
| ENC004789 |  |
0.577 | D09EBS |  |
0.240 | ||
| ENC002781 |  |
0.550 | D0CL9S |  |
0.222 | ||
| ENC005853 |  |
0.547 | D0FA2O |  |
0.219 | ||
| ENC003216 |  |
0.547 | D0N0OU |  |
0.214 | ||
| ENC002936 |  |
0.547 | D0YH0N |  |
0.210 | ||
| ENC006107 |  |
0.547 | D0Z1FX |  |
0.202 | ||
| ENC006047 |  |
0.545 | D0R9WP |  |
0.200 | ||
| ENC005843 |  |
0.481 | D0J4IX |  |
0.195 | ||
| ENC004790 |  |
0.481 | D0H6QU |  |
0.193 | ||