NPs Basic Information
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Name |
[(2R,4aR,8aS)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate
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| Molecular Formula | C17H28O3 | |
| IUPAC Name* |
[(2R,4aR,8aS)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate
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| SMILES |
CC1=CCC[C@]2([C@@H]1C([C@@H](CC2)C(C)(C)O)OC(=O)C)C
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| InChI |
InChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h7,13-15,19H,6,8-10H2,1-5H3/t13-,14+,15?,17-/m1/s1
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| InChIKey |
PIFGCYUFYJXQPT-KJFZJZGVSA-N
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| Synonyms |
alpha-eudesmol acetate; Q67879630
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|
| CAS | NA | |
| PubChem CID | 129864112 | |
| 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: | 280.4 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.609 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.513 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.206 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.104 |
| 30% Bioavailability (F30%): | 0.086 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.408 | Plasma Protein Binding (PPB): | 91.69% |
| Volume Distribution (VD): | 1.301 | Fu: | 9.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.77 |
| CYP2C9-inhibitor: | 0.093 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.152 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 5.111 | Half-life (T1/2): | 0.293 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.704 |
| Drug-inuced Liver Injury (DILI): | 0.518 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.3 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.355 | Carcinogencity: | 0.109 |
| Eye Corrosion: | 0.684 | Eye Irritation: | 0.821 |
| Respiratory Toxicity: | 0.604 |
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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 | ||
| ENC002248 |  |
0.661 | D07QKN |  |
0.288 | ||
| ENC004617 |  |
0.463 | D04GJN |  |
0.247 | ||
| ENC003142 |  |
0.455 | D0V2JK |  |
0.245 | ||
| ENC002249 |  |
0.420 | D0B4RU |  |
0.245 | ||
| ENC001836 |  |
0.403 | D0A2AJ |  |
0.241 | ||
| ENC002073 |  |
0.403 | D0W5LS |  |
0.239 | ||
| ENC000332 |  |
0.403 | D06CNP |  |
0.236 | ||
| ENC004618 |  |
0.400 | D0R2KY |  |
0.236 | ||
| ENC003269 |  |
0.394 | D0I2SD |  |
0.235 | ||
| ENC004621 |  |
0.389 | D0X4RS |  |
0.234 | ||