NPs Basic Information
|
Name |
Caryophyllene-(I1)
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1Z,6Z)-2,6,10,10-tetramethylbicyclo[7.2.0]undeca-1,6-diene
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|
| SMILES |
C/C/1=C/CC2/C(=C(\CCC1)/C)/CC2(C)C
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|
| InChI |
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,14H,5-7,9-10H2,1-4H3/b11-8-,13-12-
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|
| InChIKey |
PUCDJLCKNQMRSC-PMESKEJUSA-N
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|
| Synonyms |
Caryophyllene-(I1); 2,6,10,10-Tetramethylbicyclo[7.2.0]undeca-1,6-diene; 2,6,10,10-Tetramethylbicyclo[7.2.0]undeca-1,6-diene #
|
|
| CAS | NA | |
| PubChem CID | 5369754 | |
| 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: | 3.7 |
| 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: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.651 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.719 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.567 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.91 | Plasma Protein Binding (PPB): | 95.00% |
| Volume Distribution (VD): | 1.854 | Fu: | 3.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.238 | CYP1A2-substrate: | 0.621 |
| CYP2C19-inhibitor: | 0.542 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.316 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.875 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.285 |
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ADMET: Excretion
| Clearance (CL): | 6.571 | Half-life (T1/2): | 0.374 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.206 |
| Skin Sensitization: | 0.145 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.159 | Eye Irritation: | 0.814 |
| Respiratory Toxicity: | 0.481 |
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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 | ||
| ENC001663 |  |
0.491 | D0F2AK |  |
0.213 | ||
| ENC001630 |  |
0.367 | D04GJN |  |
0.211 | ||
| ENC001563 |  |
0.367 | D0S7WX |  |
0.210 | ||
| ENC002652 |  |
0.367 | D04ATM |  |
0.209 | ||
| ENC001826 |  |
0.367 | D01CKY |  |
0.209 | ||
| ENC001565 |  |
0.367 | D00ETS |  |
0.208 | ||
| ENC001316 |  |
0.344 | D0G8BV |  |
0.207 | ||
| ENC001135 |  |
0.344 | D02DGU |  |
0.205 | ||
| ENC001072 |  |
0.344 | D0G3PI |  |
0.205 | ||
| ENC002199 |  |
0.344 | D0K0EK |  |
0.205 | ||