Luteoxanthin
PubChem CID: 12112747
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| Compound Synonyms | Luteoxanthin, trans-Luteoxanthin, Luteoxanthin, all-trans-, UNII-RXY7LCI9J0, RXY7LCI9J0, 1912-50-1, beta,beta-Carotene-3,3'-diol, 5,6:5',8'-diepoxy-5,5',6,8'-tetrahydro-, 7-Oxabicyclo(4.1.0)heptane, beta,beta-carotene-3,3'-diol deriv., beta-Carotene-3,3'-diol, 5,6:5',8'-diepoxy-5,5',6,8'-tetrahydro-, CHEBI:35334, (6S,7aR)-2-((2E,4E,6E,8E,10E,12E,14E,16E)-17-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol, (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol, SCHEMBL980775, YNNRPBRNWWIQPQ-MAAFUUECSA-N, LMPR01070301, 5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-b,b-carotene-3,3'-diol, 5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-I2,I2-carotene-3,3'-diol, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, 5,6:5',8'-DIEPOXY-5,5',6,8'-TETRAHYDRO-, .BETA.-CAROTENE-3,3'-DIOL, 5,6:5',8'-DIEPOXY-5,5',6,8'-TETRAHYDRO- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CCC=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O4 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1 |
| Inchi Key | YNNRPBRNWWIQPQ-MAAFUUECSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | luteoxanthin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C, CC=C(C)C, CO, COC |
| Compound Name | Luteoxanthin |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 8.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
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