2,12-Dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 5756d19e-efea-42c8-91c2-01c904debf71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
• InChI: InChI=1S/C42H66O18/c1-37(2)10-12-41(36(56)60-34-30(52)28(50)26(48)21(16-44)58-34)13-11-39(4)18(24(41)31(37)53)6-7-22-38(3)14-19(46)32(59-33-29(51)27(49)25(47)20(15-43)57-33)42(17-45,35(54)55)23(38)8-9-40(22,39)5/h6,19-34,43-53H,7-17H2,1-5H3,(H,54,55)
• InChI Key: DNWVYINTBGNEDC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₈
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.42491525 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: -0.70

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	99.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.57%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.99%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.28%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.23%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.44%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.31%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.01%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.70%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.04%	92.50%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.93%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.02%	94.00%

Plants that contains it

• Trachelospermum asiaticum

Cross-Links

• PubChem: 162878874
• LOTUS: LTS0053002
• wikiData: Q104985799