leonurusoleanolide A

Details

• Internal ID: d1408f7b-d515-46c4-b8aa-8ffaebad1e48
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids
• IUPAC Name: [(1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro[2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane]-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1(CCC2(C1)CCC3C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@H]2CC[C@@]5([C@@H]4O)CCC(C5)(C)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C
• InChI: InChI=1S/C37H52O6/c1-33(2)18-19-37(21-33)17-14-26-25(31(37)42)11-12-28-34(26,3)16-15-29-35(28,4)20-27(40)32(36(29,5)22-38)43-30(41)13-8-23-6-9-24(39)10-7-23/h6-11,13,26-29,31-32,38-40,42H,12,14-22H2,1-5H3/b13-8+/t26-,27-,28+,29-,31-,32+,34+,35-,36+,37-/m1/s1
• InChI Key: INOPWOULITWYGE-IBNAELPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂O₆
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.37638937 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 6.70

Synonyms

• CHEMBL2088294

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.11%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.80%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.15%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.57%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.16%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.15%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.82%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.73%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.67%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.40%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.26%	96.00%
CHEMBL206	P03372	Estrogen receptor alpha	84.24%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	83.84%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.28%	94.33%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.46%	97.53%
CHEMBL221	P23219	Cyclooxygenase-1	81.93%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	81.30%	83.82%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.32%	89.67%

Plants that contains it

• Leonurus japonicus

Cross-Links

• PubChem: 70693291
• LOTUS: LTS0071151
• wikiData: Q105116321