(4bS,8aS)-1,4-dihydroxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carbaldehyde
PubChem CID: 101324850
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=CcccO)ccc6O))CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-1,4-dihydroxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Inchi Key | BXGSRCLOKZPPMU-KSSFIOAISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | premnolal |
| Esol Class | Moderately soluble |
| Functional Groups | cC=O, cO |
| Compound Name | (4bS,8aS)-1,4-dihydroxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carbaldehyde |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24O3/c1-17(2)7-4-8-18(3)14(17)6-5-12-15(18)13(20)9-11(10-19)16(12)21/h9-10,14,20-21H,4-8H2,1-3H3/t14-,18-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3=C(C(=CC(=C23)O)C=O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Premna Mollissima (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138