Orobanchol
PubChem CID: 10665247
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| Compound Synonyms | Orobanchol, CHEMBL2270919, SCHEMBL13857704, (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CO[C@H][C@@H]/C/5=CO[C@@H]OC=O)C=C5)C))))))))[C@@H]C=C5CC)C)CCC6))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1 |
| Inchi Key | CDBBMEYPRMUMTR-RZXXLYMMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | orobanchol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=C[C@H](O/C=C2CCOC2=O)OC1=O, CO |
| Compound Name | Orobanchol |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| 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/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1 |
| Smiles | CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@@H](C4=C([C@H]3OC2=O)C(CCC4)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19502732