methyl (3R)-3-[(1S,2S,5R,6R,7R,10S,11S,14R)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate

Details

• Internal ID: c6526c6d-9d33-4b33-ae55-a9981dfda4a5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: methyl (3R)-3-[(1S,2S,5R,6R,7R,10S,11S,14R)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate
• SMILES (Canonical): CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C(CC(=O)OC)O
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@@]3([C@]14[C@@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)[C@@H](CC(=O)OC)O
• InChI: InChI=1S/C27H36O9/c1-23(2,32)16-11-18(29)26(5)15(25(16,4)17(28)12-19(30)33-6)7-9-24(3)20(14-8-10-34-13-14)35-22(31)21-27(24,26)36-21/h8,10,13,15-17,20-21,28,32H,7,9,11-12H2,1-6H3/t15-,16+,17-,20+,21+,24+,25-,26-,27+/m1/s1
• InChI Key: TVQKRQLDABKLDX-OFHRZPAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₉
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.23593272 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 1.50

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
CHEMBL4040	P28482	MAP kinase ERK2	99.95%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.62%	94.45%
CHEMBL301	P24941	Cyclin-dependent kinase 2	92.31%	91.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.25%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.41%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.84%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.81%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.72%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.59%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.29%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.50%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.44%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.41%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.40%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	80.53%	94.73%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 163072442
• LOTUS: LTS0027961
• wikiData: Q105265478