[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,3R,5R,10R,11R,14R,15S)-2,6,6,10-tetramethyl-7-oxo-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 53b4ed67-a924-4a57-89bf-6ab331865818
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,3R,5R,10R,11R,14R,15S)-2,6,6,10-tetramethyl-7-oxo-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C
• SMILES (Isomeric): C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C
• InChI: InChI=1S/C38H62O11/c1-19(15-22(40)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(48-32)17-47-20(2)39/h19,21-25,27-32,40,42-46H,9-18H2,1-8H3/t19-,21-,22+,23+,24+,25-,27+,28+,29-,30+,31-,32-,35+,36-,37+,38+/m0/s1
• InChI Key: SZQXSZSHYSNINW-JDDZAFLDSA-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): 183.00 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.68%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.10%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.63%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.34%	92.78%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.32%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.29%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.99%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.78%	89.00%
CHEMBL5028	O14672	ADAM10	87.41%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.44%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.79%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL3837	P07711	Cathepsin L	83.20%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.94%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.91%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.91%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.43%	82.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.46%	94.33%

Plants that contains it

• Dysoxylum cumingianum

Cross-Links

• PubChem: 10676160
• LOTUS: LTS0091779
• wikiData: Q105264344