[(E,6R)-6-[(1R,2R,3aS,3bS,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1,2,3,3b,4,11-hexahydroindeno[4,5-h]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Details

• Internal ID: 811ed13a-d494-4739-b294-5c379426efd1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: [(E,6R)-6-[(1R,2R,3aS,3bS,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1,2,3,3b,4,11-hexahydroindeno[4,5-h]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
• SMILES (Canonical): CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O
• SMILES (Isomeric): CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O
• InChI: InChI=1S/C31H42O8/c1-17(32)39-26(2,3)13-12-22(34)31(9,37)24-20(33)14-28(6)21-11-10-18-19(16-38-25(36)27(18,4)5)30(21,8)23(35)15-29(24,28)7/h10,12-13,16,20-21,24,33,37H,11,14-15H2,1-9H3/b13-12+/t20-,21+,24+,28+,29-,30+,31+/m1/s1
• InChI Key: HYFYMBIOLAVRJT-RCGDNWHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₈
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.28796829 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.80

Synonyms

There are no found synonyms.

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	96.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.20%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.51%	96.95%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.49%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.04%	85.14%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.79%	96.39%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.31%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.89%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.07%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	85.00%	97.05%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.92%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.99%	99.23%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.53%	95.69%
CHEMBL217	P14416	Dopamine D2 receptor	82.37%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.04%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.51%	85.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.39%	91.07%
CHEMBL4208	P20618	Proteasome component C5	81.18%	90.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.04%	91.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.81%	85.30%

Plants that contains it

• Luffa operculata

Cross-Links

• PubChem: 10918600
• LOTUS: LTS0100874
• wikiData: Q105035297