(6S)-2-[(2Z,4E,6E,8E,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID: 101643018
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| Compound Synonyms | Persicachrome, CHEBI:175065, (6S)-2-[(2Z,4E,6E,8E,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-6-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | OC/C=C/C=C/C=C/C=C/C=CCC=CCO5)C)C[C@H]CC6C)C)))O)))))))/C)))))C))))))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-2-[(2Z,4E,6E,8E,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-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 | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O3 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2OC1 |
| Inchi Key | MLVPRCYREVPVES-LJUDBAABSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | persicachrome |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC=CC(C)=CC=CC=C(C)C, CC=C(C)C, CO, COC |
| Compound Name | (6S)-2-[(2Z,4E,6E,8E,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Exact Mass | 384.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 384.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 5.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H36O3/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22-14-23-24(4,5)15-21(27)16-25(23,6)28-22/h7-14,21-22,26-27H,15-17H2,1-6H3/b8-7+,12-9+,18-10+,19-11+,20-13-/t21-,22?,25?/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C1C=C2C(C[C@@H](CC2(O1)C)O)(C)C)/CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 5.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729