Crocetin dimethyl ester
PubChem CID: 5316132
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| Compound Synonyms | Dimethylcrocetin, 5892-54-6, Crocetin dimethyl ester, Crocetine dimethyl ester, gamma-Crocetin, Crocetin dimethyl ester [MI], trans-Crocetin, dimethyl ester, dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, 604TT10Y72, (2E,4E,6E,8E,10E,12E,14E)-Dimethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, 1,16-dimethyl ester, (2E,4E,6E,8E,10E,12E,14E)-, UNII-604TT10Y72, .GAMMA.-CROCETIN, SCHEMBL12192819, CHEBI:172582, DTXSID801316719, HY-N6899, AKOS040732870, DA-72399, PD125033, CS-0100511, G14356, Q27263160 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC)))C)))))C))))))/C)))))/C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXNHRKGZZFWUQZ-QORFUXSJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.768 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.858 |
| Synonyms | crocetin dimethyl ester |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C(=O)OC |
| Compound Name | Crocetin dimethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.2078644 |
| Inchi | InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+ |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Reference:ISBN:9788172363178