1-O-methyl 5-O-[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-3-methylpentanedioate

Details

• Internal ID: c8b244b0-f902-4900-93fc-49ccff0eeae5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-O-methyl 5-O-[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-3-methylpentanedioate
• SMILES (Canonical): CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C[C@@](C)(CC(=O)OC)O)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C
• InChI: InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(48)53-37-35(47)34(46)29(43)23-51-37)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46-47,49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37+,39-,40-,41-,42+/m1/s1
• InChI Key: PIKUUXNDOMSKCQ-SYKXVNAZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₁
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.46051292 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 5.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.39%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.84%	83.82%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.58%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.63%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.45%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.40%	97.14%
CHEMBL5028	O14672	ADAM10	89.28%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.73%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.68%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.41%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	87.84%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.78%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.12%	85.31%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.91%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.79%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.41%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.25%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.80%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.79%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.74%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.61%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.28%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.74%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.37%	92.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163098475
• LOTUS: LTS0124017
• wikiData: Q105209576