NPs Basic Information
|
Name |
(Z)-caryophyllene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
|
|
| SMILES |
C/C/1=C\CCC(=C)[C@H]2CC([C@H]2CC1)(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1
|
|
| InChIKey |
NPNUFJAVOOONJE-BLOBHPOZSA-N
|
|
| Synonyms |
(Z)-caryophyllene; (Z)-.beta.-caryophyllene; caryophyllene (z-); 9-epicaryophyllene; 9-epi-Caryophyllene; CHEBI:172932; CHEBI:192813; ZINC49586678; AKOS030492450
|
|
| CAS | NA | |
| PubChem CID | 6429301 | |
| 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: | 4.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.478 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.588 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.654 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.909 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.89 | Plasma Protein Binding (PPB): | 91.55% |
| Volume Distribution (VD): | 2.51 | Fu: | 6.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.49 | CYP1A2-substrate: | 0.465 |
| CYP2C19-inhibitor: | 0.452 | CYP2C19-substrate: | 0.784 |
| CYP2C9-inhibitor: | 0.348 | CYP2C9-substrate: | 0.822 |
| CYP2D6-inhibitor: | 0.088 | CYP2D6-substrate: | 0.773 |
| CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.265 |
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ADMET: Excretion
| Clearance (CL): | 6.823 | Half-life (T1/2): | 0.067 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.198 |
| Drug-inuced Liver Injury (DILI): | 0.255 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.816 |
| Skin Sensitization: | 0.629 | Carcinogencity: | 0.212 |
| Eye Corrosion: | 0.684 | Eye Irritation: | 0.877 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC001630 |  |
1.000 | D0L2LS |  |
0.262 | ||
| ENC001563 |  |
1.000 | D0D2VS |  |
0.259 | ||
| ENC001565 |  |
1.000 | D0K0EK |  |
0.250 | ||
| ENC001663 |  |
0.673 | D06CGB |  |
0.247 | ||
| ENC002652 |  |
0.519 | D0A2AJ |  |
0.247 | ||
| ENC002199 |  |
0.519 | D0Z1XD |  |
0.244 | ||
| ENC001469 |  |
0.491 | D0F2AK |  |
0.241 | ||
| ENC001297 |  |
0.446 | D0C7JF |  |
0.241 | ||
| ENC002990 |  |
0.414 | D00ZFP |  |
0.241 | ||
| ENC001316 |  |
0.414 | D04ATM |  |
0.236 | ||