Cumingianoside B
PubChem CID: 10101210
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| Compound Synonyms | Cumingianoside B, CHEBI:65690, (3alpha,7alpha,17alpha,20S,23R,24S)-7-(beta-D-glucopyranosyloxy)-23,24,25-trihydroxy-13,30-cyclodammaran-3-yl acetate, [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate, 3-O-acetyl-3alpha,7alpha,23,24,25-pentahydroxy-14,18-cycloapoeuphanyl 7-O-beta-D-glucopyranoside, ((1S,2R,3R,5R,7R,10S,11R,14R,15S)-2,6,6,10-tetramethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-15-((2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo(12.3.1.01,14.02,11.05,10)octadecanyl) acetate, Q27134174, 3-O-Acetyl-3a,7a,23,24,25-pentahydroxy-14,18-cycloapoeuphanyl 7-O-b-D-glucopyranoside, 3-O-Acetyl-3I+-,7I+-,23,24,25-pentahydroxy-14,18-cycloapoeuphanyl 7-O-I2-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C38H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEUVBPJNWLQXPO-GRYJPLGOSA-N |
| Fcsp3 | 0.9736842105263158 |
| Logs | -3.454 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.924 |
| Compound Name | Cumingianoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 696.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.995697800000004 |
| Inchi | InChI=1S/C38H64O11/c1-19(15-22(41)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(47-20(2)40)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(17-39)48-32/h19,21-32,39,41-46H,9-18H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32-,35+,36-,37+,38+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all