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

Details

• Internal ID: 6132aa3e-cee9-4b5f-8de7-d4856fff0848
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H74O17/c1-21-28(49)29(50)32(53)38(60-21)64-36-34(62-39-33(54)30(51)31(52)35(63-39)37(55)56)24(48)20-59-40(36)61-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58)/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,38-,39+,40-,44-,45+,46+,47-/m0/s1
• InChI Key: BYYDPFYDWYXAOS-MDICMBFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₇
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.49260089 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 3.50

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	95.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.17%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.62%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.05%	90.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.42%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.80%	96.77%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.27%	85.31%
CHEMBL5028	O14672	ADAM10	82.17%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.29%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

• Akebia quinata
• Akebia trifoliata

Cross-Links

• PubChem: 101254083
• LOTUS: LTS0054214
• wikiData: Q104950144