(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aS,6bR,8aS,10S,11R,12aR,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 182572af-26d3-473e-bac0-3cd810ff964b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aS,6bR,8aS,10S,11R,12aR,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(=CC=C4C3(CCC5(C4CC(C(C5)O)(C)CO)C)C)C2(CCC1OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)[C@@H]1C[C@]([C@H](C2)O)(C)CO)C
• InChI: InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-16-39(4,18-43)23(44)17-38(20,3)14-15-41(19,42)6)40(21,5)12-11-24(37)54-36-32(28(48)27(47)31(56-36)34(52)53)57-35-29(49)25(45)26(46)30(55-35)33(50)51/h8-9,20-21,23-32,35-36,43-49H,10-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,21-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,35-,36+,38-,39+,40-,41+,42+/m0/s1
• InChI Key: DCBSFXHHRWZSNC-YAFITBSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₅
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.42452133 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 4.00

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	95.49%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.61%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.15%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.13%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.61%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.38%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.36%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.60%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.82%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.50%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.24%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.50%	92.50%

Plants that contains it

• Glycyrrhiza yunnanensis

Cross-Links

• PubChem: 163008311
• LOTUS: LTS0083729
• wikiData: Q104975150