3,14-Dihydroxycarda-5,20(22)-dienolide
PubChem CID: 10505
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| Compound Synonyms | 3,14-Dihydroxycarda-5,20(22)-dienolide, DTXSID30965037, CHEBI:190599, 3-[(3S,10R,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@]C=CCCC6CC[C@][C@]6O)CCC5C=CC=O)OC5)))))))))C))))))))C6))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(3S,10R,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H32O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4=CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZICGJBPBLVXOBM-GPCBFVFRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.614 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.736 |
| Synonyms | xysmalogenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=C(C)C, CO |
| Compound Name | 3,14-Dihydroxycarda-5,20(22)-dienolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.671131000000001 |
| Inchi | InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17?,18?,19?,21-,22+,23-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O |
| Nring | 5.0 |
| 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 Digitalis Lanata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all