Eschscholtzxanthin
PubChem CID: 5281237
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| Compound Synonyms | Eschscholtzxanthin, 472-73-1, (1S,4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-ol, C08593, CHEBI:4851, SCHEMBL1463072, DTXSID20415091, Q27106506, 472-75-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=C[C@H]CC6C)C)))O)))C)))))C)))))/C=C/C=C/C=C/C=C/C=C/C=C/C=C[C@H]CC/6C)C)))O)))C)))))/C)))))/C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H54O2 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC=C1C=CCCC1)=CC=CC=CC=CC=C1C=CCCC1 |
| Inchi Key | DHHWDJUUTBWANN-WUEUEEBUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | eschscholtzxanthin |
| Esol Class | Soluble |
| Functional Groups | CC(=CC)/C(C)=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C(C)C(C)=CC, CO |
| Compound Name | Eschscholtzxanthin |
| Exact Mass | 566.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 566.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 10.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1 |
| Smiles | CC\1=C[C@H](CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(C[C@@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 10.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481