(3I(2),5I(2))-3-[(6-Deoxy-I(2)-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide
PubChem CID: 44445805
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| Compound Synonyms | CHEMBL249260, BDBM225706, CS335, DTXSID901128654, 73208-83-0, (3I(2),5I(2))-3-[(6-Deoxy-I(2)-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C29H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HULMNSIAKWANQO-IPCPLCPTSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.101 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.764 |
| Compound Name | (3I(2),5I(2))-3-[(6-Deoxy-I(2)-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.687599000000003 |
| Inchi | InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27+,28+,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all