6-[[8a-[3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: e34250c0-695d-4486-a9f5-7de6f0377c1c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6)C)C)O)(C)CO)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)O)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6)C)C)O)(C)CO)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C58H92O29/c1-20-28(63)29(64)35(70)48(79-20)82-40-26(62)18-78-47(38(40)73)81-39-21(2)80-49(37(72)33(39)68)84-42-32(67)34(69)46(76)86-51(42)87-52(77)58-13-11-53(3,4)15-23(58)22-9-10-27-54(5)16-25(61)44(85-50-36(71)30(65)31(66)41(83-50)45(74)75)55(6,19-59)43(54)24(60)17-57(27,8)56(22,7)12-14-58/h9,20-21,23-44,46-51,59-73,76H,10-19H2,1-8H3,(H,74,75)
• InChI Key: ZRZFJMYRKDIAOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₂O₂₉
• Molecular Weight: 1253.30 g/mol
• Exact Mass: 1252.57242689 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -3.40

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	99.20%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.28%	97.36%
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.75%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.59%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.99%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.90%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.24%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.78%	97.25%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.65%	83.57%
CHEMBL233	P35372	Mu opioid receptor	81.18%	97.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.95%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.59%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.51%	91.71%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%

Plants that contains it

• Diploknema butyracea

Cross-Links

• PubChem: 162930345
• LOTUS: LTS0159001
• wikiData: Q105382349