NPs Basic Information
|
Name |
Caryophyllenyl alcohol
|
| Molecular Formula | C15H26O | |
| IUPAC Name* |
(3Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol
|
|
| SMILES |
CC1CCC(/C(=C\CC2C1CC2(C)C)/C)O
|
|
| InChI |
InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5-
|
|
| InChIKey |
QYGTVPFTIUUDSL-WZUFQYTHSA-N
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|
| Synonyms |
Caryophyllenyl alcohol; Caryophyllen alcohol; Q67879803; 4,8,11,11-Tetramethylbicyclo[7.2.0]undec-3-en-5-ol #; (Z)-4,8,11,11-Tetramethylbicyclo[7.2.0]undec-3-en-5-ol
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|
| CAS | NA | |
| PubChem CID | 91704770 | |
| 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: | 222.37 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.599 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.823 |
| 30% Bioavailability (F30%): | 0.044 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.936 | Plasma Protein Binding (PPB): | 91.06% |
| Volume Distribution (VD): | 1.148 | Fu: | 6.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.147 | CYP1A2-substrate: | 0.695 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.258 | CYP2C9-substrate: | 0.87 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.871 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 11.831 | Half-life (T1/2): | 0.234 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.159 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.245 |
| Skin Sensitization: | 0.679 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.123 |
| Respiratory Toxicity: | 0.59 |
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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 | ||
| ENC004617 |  |
0.467 | D0K0EK |  |
0.291 | ||
| ENC003142 |  |
0.387 | D04SFH |  |
0.291 | ||
| ENC001321 |  |
0.377 | D0B4RU |  |
0.289 | ||
| ENC001831 |  |
0.377 | D0N6FH |  |
0.269 | ||
| ENC002340 |  |
0.377 | D0I2SD |  |
0.261 | ||
| ENC000535 |  |
0.377 | D0D2TN |  |
0.261 | ||
| ENC006100 |  |
0.375 | D06XMU |  |
0.259 | ||
| ENC003091 |  |
0.365 | D02STN |  |
0.255 | ||
| ENC001663 |  |
0.355 | D0S3WH |  |
0.253 | ||
| ENC001183 |  |
0.355 | D0P0HT |  |
0.250 | ||