[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylate

Details

• Internal ID: 37ab3a8f-96e7-42c0-80ab-922c1c5b2104
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC=C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC=C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H72O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9-10,21,23-26,30-41,49,52-59H,11-20H2,1-8H3
• InChI Key: HQHPGJDVUZNSTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₁₈
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.47186544 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: -0.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.98%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.05%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.36%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.11%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.76%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.39%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.23%	92.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.00%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.73%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.54%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.21%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.63%	93.04%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.67%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.96%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.32%	91.24%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 85254945
• LOTUS: LTS0274773
• wikiData: Q105032244