NPs Basic Information
|
Name |
6-(1-Hydroxymethylvinyl)-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,3,5,6,7,8-hexahydronaphthalen-2-one
|
|
| SMILES |
CC1=C2CC(CCC2(CC(=O)C1)C)C(=C)CO
|
|
| InChI |
InChI=1S/C15H22O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12,16H,2,4-9H2,1,3H3
|
|
| InChIKey |
ZQMDPUQDUUCMDK-UHFFFAOYSA-N
|
|
| Synonyms |
6-(1-Hydroxymethylvinyl)-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one; 6-[1-(Hydroxymethyl)vinyl]-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #
|
|
| CAS | NA | |
| PubChem CID | 564373 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 234.33 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.738 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.6 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.982 | Plasma Protein Binding (PPB): | 68.53% |
| Volume Distribution (VD): | 0.69 | Fu: | 31.41% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.502 |
| CYP2C19-inhibitor: | 0.101 | CYP2C19-substrate: | 0.858 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.367 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.665 |
| CYP3A4-inhibitor: | 0.101 | CYP3A4-substrate: | 0.361 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.276 | Half-life (T1/2): | 0.689 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.34 |
| Drug-inuced Liver Injury (DILI): | 0.151 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.817 | Carcinogencity: | 0.898 |
| Eye Corrosion: | 0.087 | Eye Irritation: | 0.728 |
| Respiratory Toxicity: | 0.957 |
——————————————————————————————————————————
*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 | ||
| ENC005065 |  |
0.353 | D0IX6I |  |
0.245 | ||
| ENC002195 |  |
0.338 | D0IL7L |  |
0.245 | ||
| ENC001830 |  |
0.328 | D0W3OS |  |
0.236 | ||
| ENC003344 |  |
0.280 | D0H1QY |  |
0.230 | ||
| ENC000332 |  |
0.279 | D04VIS |  |
0.226 | ||
| ENC001836 |  |
0.279 | D0D1SG |  |
0.219 | ||
| ENC002073 |  |
0.279 | D0KR5B |  |
0.219 | ||
| ENC005062 |  |
0.278 | D03XES |  |
0.218 | ||
| ENC002941 |  |
0.274 | D0D2VS |  |
0.216 | ||
| ENC002225 |  |
0.271 | D0A2AJ |  |
0.215 | ||