Cumingianoside E
PubChem CID: 10078587
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| Compound Synonyms | cumingianoside E, CHEBI:65693, (3alpha,7alpha,17alpha,20S,23R,24S)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-24,25-epoxy-13,30-cyclodammaran-3-yl acetate, [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate, 3-O-acetyl-3alpha,7alpha,23-trihydroxy-24,25-epoxy-l4,18-cycloapoeuphanyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside, ((2R,3S,4S,5R,6R)-6-(((1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-((2S,4R)-4-((2S)-3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl)-2,6,6,10-tetramethyl-3-pentacyclo(12.3.1.01,14.02,11.05,10)octadecanyl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetate, (3alpha,7alpha,17alpha,20S,23R,24S)-7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-23-hydroxy-24,25-epoxy-13,30-cyclodammaran-3-yl acetate, CHEMBL500285, Q27134177, 3-O-Acetyl-3a,7a,23-trihydroxy-24,25-epoxy-L4,18-cycloapoeuphanyl 7-O-b-D-(6'-O-acetyl)glucopyranoside, 3-O-Acetyl-3I+-,7I+-,23-trihydroxy-24,25-epoxy-L4,18-cycloapoeuphanyl 7-O-I2-D-(6'-O-acetyl)glucopyranoside |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C40H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWLUFHQYKRKBLP-VAEWVCEVSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.39 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.638 |
| Compound Name | Cumingianoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.721234200000002 |
| Inchi | InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)OC(=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients