(4aS,6aS,6aR,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-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: 8ea5c6b6-771d-4630-a477-de03d1cae36e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aS,6aR,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-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(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(OC7O)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@H]2CC=C4[C@@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O)CO)O)O)O)O
• InChI: InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-34-31(47)29(45)24(19-51-34)52-32-30(46)28(44)23(18-42)53-33(32)48/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,37+,38+,39+,40-,41+/m1/s1
• InChI Key: YYQTVZJHRHGDJD-HIMMTQDZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₃
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.45034216 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 3.10

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.29%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.08%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.30%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.20%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.50%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL5028	O14672	ADAM10	84.22%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.19%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.39%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.46%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.69%	96.77%
CHEMBL2581	P07339	Cathepsin D	80.64%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.22%	99.23%

Plants that contains it

• Pulsatilla campanella

Cross-Links

• PubChem: 162847388
• LOTUS: LTS0203855
• wikiData: Q105368864