methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-dibenzoyloxy-8-hydroxy-8a-(hydroxymethyl)-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]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: 1f327e34-8d2e-455b-b5bf-3f0f43da5aae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-dibenzoyloxy-8-hydroxy-8a-(hydroxymethyl)-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]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)CO)O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)OC)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)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([C@H]([C@@H]5OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)(C)C)CO)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C62H86O22/c1-57(2)25-33-32-19-20-37-59(5)23-22-39(79-56-48(82-55-44(71)42(69)41(68)35(27-63)78-55)46(45(72)47(81-56)53(75)76-8)80-54-43(70)40(67)34(65)28-77-54)58(3,4)36(59)21-24-60(37,6)61(32,7)26-38(66)62(33,29-64)50(84-52(74)31-17-13-10-14-18-31)49(57)83-51(73)30-15-11-9-12-16-30/h9-19,33-50,54-56,63-72H,20-29H2,1-8H3/t33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49-,50-,54-,55-,56+,59-,60+,61+,62-/m0/s1
• InChI Key: XORMZKXGUQJUIB-WMBAAQDGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₈₆O₂₂
• Molecular Weight: 1183.30 g/mol
• Exact Mass: 1182.56107437 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 5.00

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	97.50%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.02%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.69%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.37%	95.83%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.24%	96.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.05%	91.07%
CHEMBL5028	O14672	ADAM10	88.01%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.64%	89.67%
CHEMBL4302	P08183	P-glycoprotein 1	87.16%	92.98%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.13%	91.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.97%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.77%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.55%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.44%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.62%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.63%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.64%	92.62%

Plants that contains it

• Barringtonia acutangula

Cross-Links

• PubChem: 11815696
• LOTUS: LTS0071987
• wikiData: Q105337891