CID 14192308
PubChem CID: 14192308
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| Compound Synonyms | Persicaxanthin, CHEBI:175063, (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | OC/C=C/C=C/C=C/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))C)))))C))))))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O3 |
| Scaffold Graph Node Bond Level | C1CCC2OC2C1 |
| Inchi Key | JQVNCYNADFKYNN-LKODNMENSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | persicaxanthin |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C, CO |
| Compound Name | CID 14192308 |
| Exact Mass | 384.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 384.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 6.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 6.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788172362461