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

Details

• Internal ID: 4f800a03-5dbc-4ae7-ba7f-bb2de303b7cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C=O)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C=O)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• InChI: InChI=1S/C65H102O32/c1-24-34(70)40(76)50(96-56-46(82)48(93-54-44(80)38(74)36(72)29(20-66)89-54)47(25(2)88-56)92-53-43(79)35(71)28(69)22-86-53)57(87-24)97-59(85)65-17-15-60(3,4)19-27(65)26-9-10-32-61(5)13-12-33(62(6,23-68)31(61)11-14-64(32,8)63(26,7)16-18-65)91-58-51(42(78)41(77)49(94-58)52(83)84)95-55-45(81)39(75)37(73)30(21-67)90-55/h9,23-25,27-51,53-58,66-67,69-82H,10-22H2,1-8H3,(H,83,84)
• InChI Key: WDHAPEMXROWSMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₂O₃₂
• Molecular Weight: 1395.50 g/mol
• Exact Mass: 1394.6354211 g/mol
• Topological Polar Surface Area (TPSA): 506.00 Ų
• XlogP: -2.30

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	98.32%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.32%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.54%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.45%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.10%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.09%	93.00%
CHEMBL4302	P08183	P-glycoprotein 1	83.43%	92.98%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.05%	99.17%
CHEMBL5028	O14672	ADAM10	82.52%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.22%	96.77%

Plants that contains it

• Actinostemma tenerum
• Gypsophila paniculata

Cross-Links

• PubChem: 14890247
• LOTUS: LTS0179510
• wikiData: Q105302364