13-[[8,9-Dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6,7,8,14-tetrahydroxy-5-(hydroxymethyl)-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecane-11-carboxylic acid

Details

• Internal ID: 9df01df0-31ea-4535-b53b-9ae11570134c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 13-[[8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6,7,8,14-tetrahydroxy-5-(hydroxymethyl)-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecane-11-carboxylic acid
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C7C(C(O6)C(=O)O)OC8(C(C(C(OC8O7)CO)O)O)O)O)C)CO)O
• SMILES (Isomeric): CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C7C(C(O6)C(=O)O)OC8(C(C(C(OC8O7)CO)O)O)O)O)C)CO)O
• InChI: InChI=1S/C47H74O18/c1-9-21(2)38(58)64-36-35(55)46(20-50)23(16-41(36,3)4)22-10-11-26-42(5)14-13-28(43(6,19-49)25(42)12-15-44(26,7)45(22,8)17-27(46)51)61-39-30(53)31-32(33(62-39)37(56)57)65-47(59)34(54)29(52)24(18-48)60-40(47)63-31/h10,21,23-36,39-40,48-55,59H,9,11-20H2,1-8H3,(H,56,57)
• InChI Key: GIQOEGCLJOYESY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₈
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.48751551 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 2.10

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.28%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.67%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.74%	96.61%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.01%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.79%	94.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.88%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.70%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.65%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.95%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.94%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.54%	94.08%
CHEMBL5028	O14672	ADAM10	84.40%	97.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.14%	91.65%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.68%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.49%	93.56%
CHEMBL4302	P08183	P-glycoprotein 1	81.42%	92.98%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.21%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	80.89%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.65%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.16%	100.00%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 73814633
• LOTUS: LTS0202536
• wikiData: Q105009148