6-[[8a-[5-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 3c0d4139-9ccf-43da-b9ba-c6bc3e20e839
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-[5-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-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-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)(C)C)C)O)O)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)(C)C)C)O)O)OC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C60H94O28/c1-23-45(85-51-38(70)34(66)32(64)27(20-61)81-51)36(68)40(72)49(79-23)84-44-24(2)80-50(41(73)37(44)69)88-54(78)60-17-15-55(3,4)19-26(60)25-9-10-30-56(5)13-12-31(57(6,22-63)29(56)11-14-59(30,8)58(25,7)16-18-60)83-53-43(75)46(42(74)47(87-53)48(76)77)86-52-39(71)35(67)33(65)28(21-62)82-52/h9,22-24,26-47,49-53,61-62,64-75H,10-21H2,1-8H3,(H,76,77)
• InChI Key: IPDFUGNLRJRAPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₄O₂₈
• Molecular Weight: 1263.40 g/mol
• Exact Mass: 1262.59316234 g/mol
• Topological Polar Surface Area (TPSA): 447.00 Ų
• XlogP: -0.80

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	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.00%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.56%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.69%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.67%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.84%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.66%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.18%	95.50%
CHEMBL5028	O14672	ADAM10	80.74%	97.50%

Plants that contains it

• Gypsophila perfoliata

Cross-Links

• PubChem: 162962441
• LOTUS: LTS0199331
• wikiData: Q104247811