(4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 6c9087c1-2c67-450e-98f5-a35a268bbc41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C41H66O14/c1-36(2)13-14-41(35(50)51)21(15-36)20-7-8-25-37(3)11-10-27(38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45)54-34-32(28(46)22(44)18-52-34)55-33-31(49)30(48)29(47)23(17-42)53-33/h7,21-34,42-49H,8-19H2,1-6H3,(H,50,51)/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41+/m0/s1
• InChI Key: YESYPQORJRDNIQ-ZCBCJXQLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₄
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.44525677 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 2.50

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	94.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.16%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.67%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.07%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL5028	O14672	ADAM10	86.08%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.45%	94.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.40%	91.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.97%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.18%	91.07%

Plants that contains it

• Caulophyllum thalictroides

Cross-Links

• PubChem: 44179788
• LOTUS: LTS0240268
• wikiData: Q105347388