Hederoside B
PubChem CID: 3084753
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| Compound Synonyms | Hederoside B, Vitalboside B, 39776-12-0, Hederagenin 3-O-beta-D-glucopyranoside, Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-23-hydroxy-, (3beta,4alpha)-, MEGxp0_001184, ACon1_000976, DTXSID40960356, NCGC00169795-01, BRD-A46633460-001-01-2, 3-(Hexopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C36H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCDRPBGPIXPGRW-RNYXGUFRSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.887 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.883 |
| Compound Name | Hederoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.388176200000002 |
| Inchi | InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/t21-,22+,23?,24?,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Icosandra (Plant) Rel Props:Source_db:cmaup_ingredients