castasterone-23-O-glucoside
PubChem CID: 102514996
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| Compound Synonyms | castasterone-23-O-glucoside, castasterone 23-O-glucoside, CHEBI:133472, castasterone 23-O-alpha-glucoside, castasterone 23-O-alpha-D-glucoside, (2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22-trihydroxy-6-oxoergostan-23-yl alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-17-[(2S,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C34H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZXMTRULWNHBRI-JGRCFTTDSA-N |
| Fcsp3 | 0.9705882352941176 |
| Rotatable Bond Count | 8.0 |
| Compound Name | castasterone-23-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.403 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 626.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 626.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.151333600000003 |
| Inchi | InChI=1S/C34H58O10/c1-15(2)16(3)31(44-32-30(42)29(41)28(40)26(14-35)43-32)27(39)17(4)19-7-8-20-18-11-23(36)22-12-24(37)25(38)13-34(22,6)21(18)9-10-33(19,20)5/h15-22,24-32,35,37-42H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients