[(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

Details

• Internal ID: 673b38a1-2b55-4107-beb5-8cea36987d5b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: [(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)OC(=O)C8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)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(=C)CC7)OC(=O)[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C52H82O21/c1-22-10-15-52(73-44(65)42-38(62)36(60)33(57)27(19-53)68-42)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-47-43(72-45-39(63)35(59)32(56)23(2)67-45)41(26(55)21-66-47)71-46-40(64)37(61)34(58)28(20-54)69-46/h8,23,25-43,45-47,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,45-,46-,47-,49-,50+,51+,52-/m0/s1
• InChI Key: ZMDXTVZRZWGPDU-XZXDRRHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₁
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.53485962 g/mol
• Topological Polar Surface Area (TPSA): 334.00 Ų
• XlogP: 0.50

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	97.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	92.07%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.71%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.88%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.78%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.57%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.49%	89.00%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.73%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.82%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.42%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%

Plants that contains it

• Guaiacum officinale

Cross-Links

• PubChem: 162958310
• LOTUS: LTS0240724
• wikiData: Q105379380