NPs Basic Information
|
Name |
2-[(1S,2S,3R,7S)-6,8-dimethyl-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-ol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
2-[(1S,2S,3R,7S)-6,8-dimethyl-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-ol
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|
| SMILES |
CC1=CC[C@H]2[C@H]3[C@@H]1C2(CC[C@H]3C(C)(C)O)C
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|
| InChI |
InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13-,15?/m1/s1
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|
| InChIKey |
IKIHFZGZEWTHEQ-JZQBXTLISA-N
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|
| Synonyms |
alpha-Copaen-11-ol; 41370-56-3
|
|
| CAS | NA | |
| PubChem CID | 101281096 | |
| 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: | 2.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.658 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.326 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.641 |
| 30% Bioavailability (F30%): | 0.295 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 86.32% |
| Volume Distribution (VD): | 0.945 | Fu: | 13.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.343 | CYP1A2-substrate: | 0.329 |
| CYP2C19-inhibitor: | 0.066 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.217 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.448 |
| CYP3A4-inhibitor: | 0.106 | CYP3A4-substrate: | 0.28 |
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ADMET: Excretion
| Clearance (CL): | 13.334 | Half-life (T1/2): | 0.312 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.274 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.518 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.42 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.903 | Eye Irritation: | 0.618 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC000535 |  |
0.615 | D07QKN |  |
0.293 | ||
| ENC004617 |  |
0.571 | D0B4RU |  |
0.259 | ||
| ENC004621 |  |
0.552 | D0A2AJ |  |
0.257 | ||
| ENC006100 |  |
0.544 | D08IWD |  |
0.245 | ||
| ENC002248 |  |
0.517 | D0K0EK |  |
0.229 | ||
| ENC004616 |  |
0.492 | D06XMU |  |
0.229 | ||
| ENC003367 |  |
0.455 | D0W5LS |  |
0.225 | ||
| ENC004620 |  |
0.443 | D0Y7LD |  |
0.223 | ||
| ENC003269 |  |
0.435 | D04SFH |  |
0.220 | ||
| ENC004619 |  |
0.419 | D00YWP |  |
0.220 | ||