NPs Basic Information
|
Name |
Copaene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
|
|
| SMILES |
CC1=CCC2C3C1C2(CCC3C(C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3
|
|
| InChIKey |
VLXDPFLIRFYIME-UHFFFAOYSA-N
|
|
| Synonyms |
Copaene; ALPHA-COPAENE; 3856-25-5; .alpha.-Copaene; (-)-alpha-Copaene; ylangene (alpha-); DTXSID70863280; FT-0694804; 1,3-Dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0~2,7~]dec-3-ene
|
|
| CAS | 138874-68-7 | |
| PubChem CID | 19725 | |
| 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: | 204.35 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.357 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.578 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.664 | Plasma Protein Binding (PPB): | 97.26% |
| Volume Distribution (VD): | 3.393 | Fu: | 2.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.323 | CYP1A2-substrate: | 0.593 |
| CYP2C19-inhibitor: | 0.225 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.332 | CYP2C9-substrate: | 0.351 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.479 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.42 |
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ADMET: Excretion
| Clearance (CL): | 19.832 | Half-life (T1/2): | 0.059 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.073 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.451 | Maximum Recommended Daily Dose: | 0.572 |
| Skin Sensitization: | 0.046 | Carcinogencity: | 0.061 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.545 |
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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 | ||
| ENC003142 |  |
0.615 | D04CSZ |  |
0.296 | ||
| ENC002553 |  |
0.577 | D0A2AJ |  |
0.264 | ||
| ENC005929 |  |
0.458 | D0Y7LD |  |
0.253 | ||
| ENC005930 |  |
0.458 | D0B4RU |  |
0.250 | ||
| ENC001140 |  |
0.439 | D07BSQ |  |
0.221 | ||
| ENC002017 |  |
0.424 | D0F1UL |  |
0.221 | ||
| ENC001293 |  |
0.417 | D0K0EK |  |
0.220 | ||
| ENC002224 |  |
0.414 | D06XMU |  |
0.220 | ||
| ENC002223 |  |
0.414 | D04SFH |  |
0.211 | ||
| ENC000831 |  |
0.414 | D08IWD |  |
0.211 | ||