Dihydro-7-hydroxymyoporone
PubChem CID: 47945
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| Compound Synonyms | Dihydro-7-hydroxymyoporone, 66472-04-6, 1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one, 6,7-Dihydroxy-4,8-dimethyl-1-(3-furyl)-1-nonanone, 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone, 1-NONANONE, 6,7-DIHYDROXY-4,8-DIMETHYL-1-(3-FURYL)-, DTXSID50985111, CHEBI:143032 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCCCC)C))O))O)))CCC=O)ccocc5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | Stress metabolite from Ipomoea batatas (sweet potato). 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone is found in root vegetables and potato. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 277.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O4 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | PRLJTIPWGNRUNG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 1-Nonanone, 6,7-dihydroxy-4,8-dimethyl-1-(3-furyl)-, 6,7-Dihydroxy-4,8-dimethyl-1-(3-furyl)-1-nonanone, Dihydro-7-hydroxymyoporone, dihydro-7-Hydroxymyoporone, 1-(3-furanyl)-6, 7-dihydroxy-4, 8-dimethyl-1-nonanone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, coc |
| Compound Name | Dihydro-7-hydroxymyoporone |
| Kingdom | Organic compounds |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,14-15,17-18H,4-5,8H2,1-3H3 |
| Smiles | CC(C)C(C(CC(C)CCC(=O)C1=COC=C1)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729