Xysmalogenin
PubChem CID: 12302371
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| Compound Synonyms | Xysmalogenin, 508-92-9, 3-[(3S,8R,9S,10R,13R,14S,17R)-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, Carda-5,20(22)-dienolide, 3,14-dihydroxy-, (3-beta)- (9CI), 5-Dehydrouzarigenin, BRN 0051836, 4-18-00-01602 (Beilstein Handbook Reference), (3-beta)-3,14-Dihydroxycarda-5,20(22)-dienolide, CARDA-5,20(22)-DIENOLIDE, 3-beta,14-DIHYDROXY-, AKOS040754489, Carda-5,20(22)-dienolide, 3,14-dihydroxy-, (3-beta)- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3S,8R,9S,10R,13R,14S,17R)-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 |
| Xlogp | 2.5 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZICGJBPBLVXOBM-MITUEXOSSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.495 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.897 |
| Compound Name | Xysmalogenin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all