3,5,11,14-Tetrahydroxy-18-oxocard-20(22)-enolide
PubChem CID: 23232
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| Compound Synonyms | DTXSID90987199, 3,5,11,14-Tetrahydroxy-18-oxocard-20(22)-enolide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[C@]CCO)C[C@H][C@@]6O)CCC9C=CC=O)OC5)))))))))CC[C@][C@]6C)CC[C@@H]C6)O)))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,5S,8R,10R,13S,14S)-3,5,11,14-tetrahydroxy-10-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O7 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Inchi Key | KKEVCQDNOHUAOZ-QBAFWMPPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sarmentosigenin a |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO |
| Compound Name | 3,5,11,14-Tetrahydroxy-18-oxocard-20(22)-enolide |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H32O7/c1-20-5-2-14(25)9-22(20,28)6-3-16-19(20)17(26)10-21(12-24)15(4-7-23(16,21)29)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15?,16+,17?,19?,20+,21-,22-,23-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3C2C(C[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Majalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17396791