[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(1R,2R,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetate

Details

• Internal ID: 08d36b7e-97bc-4781-9de3-277f4ab74c42
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(1R,2R,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)CC(=O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)CC(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C37H60O11/c1-19-9-12-37(16-25(41)48-31-28(44)27(43)26(42)22(17-38)47-31)14-13-34(4)20(29(37)36(19,6)46)7-8-24-32(2)15-21(40)30(45)33(3,18-39)23(32)10-11-35(24,34)5/h7,19,21-24,26-31,38-40,42-46H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-/m1/s1
• InChI Key: AECFRWIMGJUAKO-NGFLPQLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₁₁
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.41356273 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 3.10

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	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.89%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.91%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.80%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.79%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	84.49%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.91%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.78%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.76%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.41%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.30%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.94%	91.19%

Plants that contains it

• Quercus suber

Cross-Links

• PubChem: 162969627
• LOTUS: LTS0150490
• wikiData: Q104909957