[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate

Details

• Internal ID: dae94491-90a7-435a-af36-8d77c823e662
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate
• SMILES (Canonical): CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)C)CO)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)O)C)C)CO)O
• InChI: InChI=1S/C38H62O11/c1-18(2)21-13-23(43)31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-40)22(42)14-26-34(4,5)32(24(47-19(3)41)15-35(20,26)6)49-33-30(46)29(45)28(44)25(16-39)48-33/h9,18,21-33,39-40,42-46H,10-17H2,1-8H3/t21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38+/m0/s1
• InChI Key: BXQZZMXPFIPSLD-JIVQXPRASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₁
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.42921279 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 2.90

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	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.73%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	95.42%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.85%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.69%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.55%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.15%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.58%	97.28%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.13%	89.05%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.47%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.28%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.02%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.45%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.82%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.38%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.26%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL5028	O14672	ADAM10	81.38%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.04%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.83%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 101243331
• LOTUS: LTS0270122
• wikiData: Q104948187