Confertiflorin
PubChem CID: 291096
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| Compound Synonyms | Confertiflorin, 17066-70-5, (+)-Confertiflorin, CHEBI:3854, CHEMBL409627, [(3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate, NSC 155620, ((3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno(4,5-b)furan-4-yl) acetate, DTXSID601317242, Azuleno(4,5-b)furan-2,9-dione, 4-(acetyloxy)decahydro-6,9a-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,6beta,6aalpha,9abeta,9balpha))-, BDBM50234867, NSC155620, NSC-155620, C09374, Q27106214, (3aR,6abeta,9bbeta)-Dodecahydro-4beta-acetyloxy-6alpha,9aalpha-dimethyl-3-methyleneazuleno[4,5-b]furan-2,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3CCC(C)C32)C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@H]C)[C@H][C@@][C@H][C@@H]7C=C)C=O)O5)))))C)C=O)CC5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CCC(O)C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1CCC(=O)C12 |
| Inchi Key | VWBKXLDATRBPOE-VICSMPQUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | confertiflorin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC(C)=O |
| Compound Name | Confertiflorin |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279