Rhodoxanthin
PubChem CID: 5281251
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| Compound Synonyms | Rhodoxanthin, 116-30-3, UNII-51V984ID9Q, 51V984ID9Q, Rhodoxanthin, all-trans-, RHODOXANTHIN [MI], (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one, DTXSID201017050, E-161F, 4,7'-RETRO-.BETA.,.EPSILON.-CAROTENE-3,3'-DION, 4,5'-retro-beta,beta-Carotene-3,3'-dione, 4',5'-didehydro-, 4,5'-Retro-.beta.,.beta.-Carotene-3,3'-dione, 4',5'-didehydro-, Retro-.beta.-Carotene-3,3'-dione, 4',5'-didehydro-, all-trans-, (4E)-3,5,5-trimethyl-4-((2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene)cyclohex-2-en-1-one, SCHEMBL42598, CHEBI:8835, VWXMLZQUDPCJPL-ZDHAIZATSA-N, DTXCID201475244, LMPR01070280, FR57823, C08610, Q2479965, 4,7'-RETRO-BETA,EPSILON-CAROTENE-3,3'-DION, 4',5'-Didehydro-4,5'-retro-beta,beta-carotene-3,3'-dione, Retro-beta-Carotene-3,3'-dione, 4',5'-didehydro-, all-trans- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCCCCCCCCCCCCCCC2CCC(C)CC2)CC1 |
| Np Classifier Class | Carotenoids (C40, ε-ε) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=O)CC6C)C)))))C)))))C)))))/C=C/C=C/C=C/C=C/C=C/C=C/C=CC=O)CC/6C)C)))))C)))))/C)))))/C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CCCCCCCCCCCCCCCCCCC2CCC(O)CC2)CC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H50O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=C2C=CC(=O)CC2)CC1 |
| Inchi Key | VWXMLZQUDPCJPL-ZDHAIZATSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | rhodoxanthin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CC(=O)CC/C1=CC=C(C)C=CC=C(C)C=CC=CC(C)=CC=CC(C)=CC=C1/CCC(=O)C=C1C |
| Compound Name | Rhodoxanthin |
| Exact Mass | 562.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 562.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 10.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H50O2/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/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24- |
| Smiles | CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C |
| 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 Platycladus Orientalis (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042053