NPs Basic Information
|
Name |
Isoverbanol, acetate
|
| Molecular Formula | C12H20O2 | |
| IUPAC Name* |
(4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) acetate
|
|
| SMILES |
CC1CC(C2CC1C2(C)C)OC(=O)C
|
|
| InChI |
InChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3
|
|
| InChIKey |
SJTUFGGNSOBUCB-UHFFFAOYSA-N
|
|
| Synonyms |
Isoverbanol, acetate; Verbanol, acetate; neo-Verbanol, acetate; neo-Isoverbanol, acetate
|
|
| CAS | NA | |
| PubChem CID | 524260 | |
| 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: | 196.29 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.558 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.664 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.969 | Plasma Protein Binding (PPB): | 74.85% |
| Volume Distribution (VD): | 1.131 | Fu: | 33.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.121 | CYP2C9-substrate: | 0.601 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.34 |
| CYP3A4-inhibitor: | 0.12 | CYP3A4-substrate: | 0.406 |
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ADMET: Excretion
| Clearance (CL): | 8.011 | Half-life (T1/2): | 0.205 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.253 |
| Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.568 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.311 | Eye Irritation: | 0.787 |
| Respiratory Toxicity: | 0.343 |
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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 | ||
| ENC000578 |  |
0.396 | D0R7WU |  |
0.268 | ||
| ENC002662 |  |
0.370 | D0I2SD |  |
0.250 | ||
| ENC003152 |  |
0.364 | D09NNA |  |
0.239 | ||
| ENC004129 |  |
0.362 | D0P0HT |  |
0.239 | ||
| ENC000828 |  |
0.360 | D04SFH |  |
0.235 | ||
| ENC002263 |  |
0.333 | D00VZZ |  |
0.232 | ||
| ENC004899 |  |
0.333 | D00GOS |  |
0.231 | ||
| ENC001192 |  |
0.306 | D0E9KA |  |
0.227 | ||
| ENC004900 |  |
0.306 | D05VQI |  |
0.227 | ||
| ENC000830 |  |
0.300 | D0G7KJ |  |
0.226 | ||