NPs Basic Information
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Name |
alpha-Farnesene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
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| SMILES |
CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C
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| InChI |
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
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| InChIKey |
CXENHBSYCFFKJS-VDQVFBMKSA-N
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| Synonyms |
alpha-Farnesene; 502-61-4; Farnesene; .alpha.-Farnesene; (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene; 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)-; (3E,6E)-alpha-Farnesene; (E)-alpha-Farnesene; (E,E)-alpha-farnesene; trans-.alpha.-Farnesene; 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (E,E)-; 3,7,11-Trimethyl-1,3,6,10-dodecatetraene; (E,E)-.alpha.-Farnesene; trans,trans-.alpha.-Farnesene; CHEBI:10280; 2,6,10-Trimethyldodeca-2,6,9,11-tetraene; 7E1785CZ0H; (3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene; a-farnesene; trans-2,6,10-Trimethyl-2,6,9,11-dodecatetraene; trans-3,7,11-Trimethyl-1,3,6,10-dodecatetraene; trans,trans-alpha-farnesene; alpha-Farnesene (natural); UNII-7E1785CZ0H; Sesquicitronellene; I+/--farnesene; EINECS 207-948-6; FARNESENE-; .alpha.-E,E-Farnesene; .alpha.-trans-Farnesene; farnesene (e,e-alpha-); .alpha.-Farnesene isomer; DSSTox_CID_27202; DSSTox_RID_82197; DSSTox_GSID_47202; 1,3,6,10-Farnesatetraene; .alpha.-trans,trans-Farnesene; .alpha.-Farnesene, (E,E)-; .alpha.-Farnesene (isomer 1); (3E,6E)- .alpha.-Farnesene; .ALPHA.-FARNESENE [MI]; CHEMBL3182226; DTXSID4047202; CHEBI:39236; ZINC1531529; Tox21_303626; HY-14620A; MFCD00036650; (3E,6E)-.ALPHA.-FARNESENE; NCGC00256793-01; CAS-502-61-4; HY-14620; CS-0003479; CS-0514480; 3,7,11-Trimethyl-dodeca-1,3,6,10-tetraene; C09665; 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-; A828033; FEMA NO. 3839, (3E,6E)-.ALPHA.-; Q419814; 2,6,10-Trimethyl-2,6,9,11-dodecatetraene, trans-; (3E,6E)-3,7,11-trimethyl-dodeca-1,3,6,10-tetraene; (3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene #; 3,7,11-Trimethyl-1,3,6,10-dodecatetraene, (trans,trans)-
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| CAS | 502-61-4 | |
| PubChem CID | 5281516 | |
| ChEMBL ID | CHEMBL3182226 |
*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: | 6.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.102 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.082 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.774 | Plasma Protein Binding (PPB): | 98.74% |
| Volume Distribution (VD): | 3.65 | Fu: | 1.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.881 | CYP1A2-substrate: | 0.484 |
| CYP2C19-inhibitor: | 0.472 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.402 | CYP2C9-substrate: | 0.955 |
| CYP2D6-inhibitor: | 0.434 | CYP2D6-substrate: | 0.697 |
| CYP3A4-inhibitor: | 0.242 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 8.891 | Half-life (T1/2): | 0.477 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.69 |
| Drug-inuced Liver Injury (DILI): | 0.015 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.649 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.181 |
| Eye Corrosion: | 0.968 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.418 |
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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 | ||
| ENC001664 |  |
1.000 | D05XQE |  |
0.429 | ||
| ENC001566 |  |
0.729 | D09XWD |  |
0.400 | ||
| ENC001568 |  |
0.610 | D03VFL |  |
0.326 | ||
| ENC001467 |  |
0.540 | D0M1PQ |  |
0.294 | ||
| ENC001717 |  |
0.537 | D06BLQ |  |
0.200 | ||
| ENC001096 |  |
0.537 | D0H6VY |  |
0.188 | ||
| ENC000314 |  |
0.519 | D03ZFG |  |
0.183 | ||
| ENC001649 |  |
0.500 | D0S7WX |  |
0.183 | ||
| ENC001718 |  |
0.500 | D0X7XG |  |
0.168 | ||
| ENC001716 |  |
0.500 | D02DGU |  |
0.165 | ||