brassinolide 23-O-glucoside
PubChem CID: 126456436
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| Compound Synonyms | brassinolide-23-O-glucoside, brassinolide 23-O-glucoside, CHEBI:133468, brassinolide 23-O-alpha-glucoside, brassinolide 23-O-alpha-D-glucoside, (2S,3R,4R,5S)-2-[(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-5,6-dihydroxy-7a,9a-dimethyl-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepin-10-yl]-3-hydroxy-5,6-dimethylheptan-4-yl alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(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]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C34H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGXCUMDOLQMEFX-WHNRJDMXSA-N |
| Fcsp3 | 0.9705882352941176 |
| Rotatable Bond Count | 8.0 |
| Compound Name | brassinolide 23-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.398 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 642.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.345027400000003 |
| Inchi | InChI=1S/C34H58O11/c1-15(2)16(3)30(45-32-29(41)28(40)27(39)25(13-35)44-32)26(38)17(4)19-7-8-20-18-14-43-31(42)22-11-23(36)24(37)12-34(22,6)21(18)9-10-33(19,20)5/h15-30,32,35-41H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+,28-,29+,30+,32+,33+,34+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=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