[6-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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: 56101d1d-91d2-4680-864e-668aacb8de63
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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)COC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(CO8)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)COC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)O)C
• InChI: InChI=1S/C48H80O19/c1-21(49)63-26-17-48(9,67-44(4,5)39(26)59)22-10-14-47(8)31(22)23(50)16-29-45(6)13-12-30(43(2,3)28(45)11-15-46(29,47)7)65-42-38(66-41-37(58)33(54)25(52)19-61-41)35(56)34(55)27(64-42)20-62-40-36(57)32(53)24(51)18-60-40/h22-42,50-59H,10-20H2,1-9H3
• InChI Key: NVLIQQQZUXCJRA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₉
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.52938032 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: 0.30

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	98.80%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	94.75%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.55%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.26%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.37%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.12%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.76%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.61%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.53%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	89.08%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.84%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.75%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL1871	P10275	Androgen Receptor	84.46%	96.43%
CHEMBL5028	O14672	ADAM10	84.39%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.37%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.43%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.27%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.45%	95.58%
CHEMBL340	P08684	Cytochrome P450 3A4	82.33%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.80%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.96%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.94%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	80.66%	90.17%
CHEMBL4302	P08183	P-glycoprotein 1	80.62%	92.98%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 72765099
• LOTUS: LTS0237987
• wikiData: Q105186286