6-[2-[[8a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 9a01b51c-2f61-407e-9eac-144ddb77b013
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[2-[[8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C59H94O28/c1-23-32(63)34(65)39(70)50(80-23)85-45-27(19-60)81-48(42(73)38(45)69)79-21-28-33(64)35(66)40(71)51(82-28)87-53(77)59-16-14-54(2,3)18-25(59)24-8-9-30-55(4)12-11-31(56(5,22-61)29(55)10-13-58(30,7)57(24,6)15-17-59)83-49-43(74)44(26(62)20-78-49)84-52-41(72)36(67)37(68)46(86-52)47(75)76/h8,23,25-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)
• InChI Key: RWYZMHFNPNEQNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₈
• Molecular Weight: 1251.40 g/mol
• Exact Mass: 1250.59316234 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -2.20

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	98.45%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.64%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.50%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.75%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.99%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.22%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.25%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL5028	O14672	ADAM10	83.52%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.62%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.19%	93.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.35%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	80.80%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.67%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.51%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	80.50%	90.17%

Plants that contains it

• Akebia quinata

Cross-Links

• PubChem: 74079259
• LOTUS: LTS0219656
• wikiData: Q105246842