Methyl farnesoate
PubChem CID: 5275508
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| Compound Synonyms | methyl farnesoate, 10485-70-8, 3675-00-1, Methyl (2E,6E)-farnesoate, (E,E)-METHYL FARNESOATE, methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate, (2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate, Methyl farnesate, CHEBI:80535, methyl (E,E)-farnesate, Methyl (E,E)-farnesoate, Methyl trans,trans-farnesate, Methyl (2E,6E)-farnesate, Methyl trans,trans-farnesoate, Methyl trans,trans-farnesenate, methyl (trans,trans)-farnesoate, (2E,6E)-farnesyl methyl ester, 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester, 2-trans-Farnesic acid methyl ester, 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester, (E,E)-, 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester, (2E,6E)-, methyl (2-trans,6-trans)-farnesoate, methyl (2-trans-6-trans)-farnesoate, (2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoic acid methyl ester, Methyl 3,7,11-trimethyl-2,6,10-dodecatrienoate, Methyl 3,7,11-trimethyl-2E,6E,10-dodecatrienoate, Methyl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate, a methyl farnesoate, (trans,trans)-2,6,10-dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester, DTXSID80893654, Farnesyl methyl ester, CHEMBL171329, SCHEMBL2023438, (2E,6E)-Methyl3,7,11-trimethyldodeca-2,6,10-trienoate, DTXCID801323685, Methyl 3,7,11-trimethyldodeca-2,6,10-trienoic acid, Q27149580, (2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoic acid, Methyl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | COC=O)/C=C/CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWKXNIPBVLQYAB-VDQVFBMKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -4.573 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.111 |
| Synonyms | (2e,6e)-methylfarnesoate, (e,e)-methyl farnesoate, methyl trans,trans-farnesate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(=O)/C=C(/C)C |
| Compound Name | Methyl farnesoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1907684 |
| Inchi | InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyperus Serotinus (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1667879 - 7. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all