Aucubigenin
PubChem CID: 163040
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| Compound Synonyms | Aucubigenin, 64274-28-8, (1r,4ar,5s,7as)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol, Cyclopenta(c)pyran-1,5-diol, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1R-(1alpha,4aalpha,5alpha,7aalpha))-, Aucubin aglycon, Aucubigenin (Aucubin aglycon), DTXSID30214496, CHEBI:229063, AKOS040750632, HY-121125, CS-0079507, NS00094677, C22672 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC=C[C@H][C@H][C@@H]5[C@H]O)OC=C6))))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCOCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O4 |
| Scaffold Graph Node Bond Level | C1=CC2COC=CC2C1 |
| Inchi Key | BACWCXKATFIVFS-JQCXWYLXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | aucubigenin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, O[C@H]1CCC=CO1 |
| Compound Name | Aucubigenin |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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