26-Hydroxybrassinolide
PubChem CID: 67550006
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 26-hydroxybrassinolide, CHEBI:133461, (22R,23R)-2alpha,3alpha,22,23,26-pentahydroxy-6,7-seco-5alpha-campestano-6,7-lactone, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-5,6-dihydroxy-7a,9a-dimethyl-10-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]hexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-5,6-dihydroxy-7a,9a-dimethyl-10-((2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl)hexadecahydro-3H-benzo(c)indeno(5,4-e)oxepin-3-one, SCHEMBL5888700 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C28H48O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPKOZIBAIWHRJZ-AKUSXIJMSA-N |
| Fcsp3 | 0.9642857142857144 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 26-Hydroxybrassinolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.34 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 496.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8040470000000015 |
| Inchi | InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/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)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients