(2R,3S,4S,5R)-4-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-methoxy-2-(2-methylprop-1-enyl)oxolan-3-ol

Details

• Internal ID: 0fbc91a6-3e3f-4240-8a76-ff2230aff583
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: (2R,3S,4S,5R)-4-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-methoxy-2-(2-methylprop-1-enyl)oxolan-3-ol
• SMILES (Canonical): CC(=CC1C(C(C(O1)OC)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)O)C)C)O)C
• SMILES (Isomeric): CC(=C[C@@H]1[C@H]([C@@H]([C@@H](O1)OC)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@]6(C)CO)O)C)C)O)C
• InChI: InChI=1S/C31H50O5/c1-18(2)15-20-25(34)24(26(35-6)36-20)19-9-11-29(5)22-8-7-21-27(3,17-32)23(33)10-12-30(21)16-31(22,30)14-13-28(19,29)4/h15,19-26,32-34H,7-14,16-17H2,1-6H3/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,30-,31+/m1/s1
• InChI Key: DWKDMVIZYFYDSF-YAJYOOEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₅
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.36582469 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 6.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.66%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL204	P00734	Thrombin	91.08%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.67%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.34%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.32%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.91%	97.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.15%	95.50%
CHEMBL233	P35372	Mu opioid receptor	85.75%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.20%	92.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.92%	90.24%
CHEMBL2581	P07339	Cathepsin D	84.57%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.40%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.29%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.31%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.40%	86.67%
CHEMBL3983	P33981	Dual specificity protein kinase TTK	81.99%	98.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.06%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	80.48%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.06%	100.00%

Plants that contains it

• Thalictrum squarrosum

Cross-Links

• PubChem: 101826487
• LOTUS: LTS0101893
• wikiData: Q104990584