[6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate

Details

• Internal ID: 28aaea71-01f1-4c88-976b-9e437cd71a74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC(OC(C1O)(C)C)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C
• SMILES (Isomeric): CC(=O)OC1CC(OC(C1O)(C)C)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C
• InChI: InChI=1S/C43H72O15/c1-20(45)54-24-17-43(9,58-39(4,5)35(24)52)21-10-14-42(8)29(21)22(46)16-27-40(6)13-12-28(38(2,3)26(40)11-15-41(27,42)7)56-37-34(32(50)31(49)25(18-44)55-37)57-36-33(51)30(48)23(47)19-53-36/h21-37,44,46-52H,10-19H2,1-9H3
• InChI Key: LGEPCXUCMCNZFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₂O₁₅
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.48712159 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 2.40

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	98.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.06%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.25%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.81%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.88%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.68%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.74%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.87%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.83%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.55%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.44%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.07%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.31%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.18%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	83.54%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL5028	O14672	ADAM10	83.35%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.96%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.40%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.05%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.20%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.95%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.44%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.38%	94.75%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 72809533
• LOTUS: LTS0125752
• wikiData: Q105151318