NPs Basic Information
|
Name |
Isovalencenol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
2-[(8R,8aR)-8,8a-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-yl]propan-1-ol
|
|
| SMILES |
C[C@@H]1CCC=C2[C@]1(C=C(CC2)C(C)CO)C
|
|
| InChI |
InChI=1S/C15H24O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,9,11-12,16H,4-5,7-8,10H2,1-3H3/t11?,12-,15+/m1/s1
|
|
| InChIKey |
MCDRFHDZJOGPFL-ZCADOIRISA-N
|
|
| Synonyms |
Isovalencenol
|
|
| CAS | NA | |
| PubChem CID | 91748873 | |
| 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: | 220.35 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.396 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.364 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.873 |
| 30% Bioavailability (F30%): | 0.814 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.469 | Plasma Protein Binding (PPB): | 95.78% |
| Volume Distribution (VD): | 1.384 | Fu: | 3.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.399 | CYP1A2-substrate: | 0.67 |
| CYP2C19-inhibitor: | 0.158 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.181 | CYP2C9-substrate: | 0.588 |
| CYP2D6-inhibitor: | 0.212 | CYP2D6-substrate: | 0.488 |
| CYP3A4-inhibitor: | 0.756 | CYP3A4-substrate: | 0.41 |
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ADMET: Excretion
| Clearance (CL): | 7.328 | Half-life (T1/2): | 0.495 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.168 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.265 |
| Skin Sensitization: | 0.123 | Carcinogencity: | 0.908 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.709 |
| Respiratory Toxicity: | 0.173 |
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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 | ||
| ENC001924 |  |
0.349 | D0I5DS |  |
0.245 | ||
| ENC002138 |  |
0.349 | D0D2TN |  |
0.232 | ||
| ENC001832 |  |
0.349 | D0IT2G |  |
0.227 | ||
| ENC001834 |  |
0.349 | D07DVK |  |
0.227 | ||
| ENC001078 |  |
0.304 | D0CW1P |  |
0.227 | ||
| ENC002652 |  |
0.288 | D0CZ1Q |  |
0.219 | ||
| ENC003946 |  |
0.286 | D00ETS |  |
0.216 | ||
| ENC001882 |  |
0.284 | D0FL5V |  |
0.214 | ||
| ENC003560 |  |
0.284 | D03HYX |  |
0.214 | ||
| ENC002974 |  |
0.284 | D0IL7L |  |
0.211 | ||