[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 38eb262b-6f4d-4fb6-8646-3a230aa2c9b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C41H66O15/c1-19-9-12-41(35(51)56-34-30(50)28(48)27(47)23(16-42)54-34)14-13-38(4)20(31(41)40(19,6)52)7-8-25-36(2)15-21(44)32(55-33-29(49)26(46)22(45)17-53-33)37(3,18-43)24(36)10-11-39(25,38)5/h7,19,21-34,42-50,52H,8-18H2,1-6H3
• InChI Key: BAKVDBDRPCEKIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₅
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.44017139 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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	98.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.91%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.39%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.71%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.73%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.01%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.74%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	88.45%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.06%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.97%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.46%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.45%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.90%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.89%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.74%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.59%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%

Plants that contains it

• Ilex integra

Cross-Links

• PubChem: 163050120
• LOTUS: LTS0215103
• wikiData: Q104922265