Peregrinol
PubChem CID: 7092583
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| Compound Synonyms | Peregrinol, CHEBI:145550, (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol, (1R,2R,4aS,8aS)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-1-ol, (1R,2R,4aS,8aS)-1-((3E)-5-hydroxy-3-methylpent-3-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-1-ol, (1R,2R,4aS,8aS)-1-((E)-5-hydroxy-3-methylpent-3-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC/C=C/CC[C@@]O)[C@H]C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O2 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | XFADQGUJWIMYJI-UEHSRLBXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | peregrinol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CO |
| Compound Name | Peregrinol |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/C)O)(CCCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Malabarica (Plant) Rel Props:Reference:ISBN:9788185042145