Dysolenticin C
PubChem CID: 56601656
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dysolenticin C, CHEBI:68999, CHEMBL1835381, DTXSID801110494, Q27137343, 1337973-01-9, Chola-7,20(22)-dien-21-oic acid, 23,23,24-trihydroxy-4,4,14-trimethyl-3-oxo-, I(3)-lactone, (5I+/-,13I+/-,14I(2),17I+/-)-, rel-(5alpha,13alpha,14beta,17alpha)-23,24-dihydroxy-4,4,14-trimethyl-21,23-epoxychola-7,20(22)-diene-3,21-dione |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-hydroxy-5-(hydroxymethyl)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKUCZRZGAXYSEA-LRJKLRJMSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Dysolenticin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.959495200000001 |
| Inchi | InChI=1S/C27H38O5/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)29)9-13-25(4)17(8-12-26(19,25)5)16-14-27(31,15-28)32-22(16)30/h6,14,17-18,20,28,31H,7-13,15H2,1-5H3/t17-,18-,20-,24+,25-,26+,27?/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(OC5=O)(CO)O)C)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients