Hythiemoside B
PubChem CID: 11203296
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| Compound Synonyms | Hythiemoside B, 853267-90-0, [(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate, ((1R)-1-((2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethyl) acetate, HY-N8150, AKOS040761856, FS-7268, DA-74372, CS-0140208, E87124 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POOFTLXTGZSZGA-AUNXJCHXSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -2.916 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.369 |
| Compound Name | Hythiemoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.016735400000002 |
| Inchi | InChI=1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@@H](CO)[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients