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28-Homobrassinolide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 99384ffc-cc64-46e2-b568-c5c056061ef9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Brassinolides and derivatives
IUPAC Name (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILES (Canonical) CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
SMILES (Isomeric) CC[C@H]([C@H]([C@@H]([C@@H](C)[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)O)O)C(C)C
InChI InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1
InChI Key HJIKODJJEORHMZ-NNPZUXBVSA-N
Popularity 302 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O6
Molecular Weight 494.70 g/mol
Exact Mass 494.36073931 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.20

Synonyms

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82373-95-3
Brassinolide-ethyl
(22R,23R)-28-homobrassinolide
74174-44-0
(22R,23R)-28-Homo Brassinolide
P301F2094N
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
6H-Benz(C)indeno(5,4-E)oxepin-6-one, 1-((1S,2R,3R,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
UNII-P301F2094N
SCHEMBL644674
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 28-Homobrassinolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.55% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.41% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.54% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.22% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.84% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.85% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.21% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.16% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 83.33% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.95% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.90% 97.28%
CHEMBL1871 P10275 Androgen Receptor 81.62% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.61% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.29% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cryptomeria japonica

Cross-Links

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PubChem 11038340
LOTUS LTS0147591
wikiData Q27286050