[3-[5-[4-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 1b046148-7670-4685-8572-fb59acc84a4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[4-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C=O)O)C)(C)C)OC7C(C(C(C(O7)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C=O)O)C)(C)C)OC7C(C(C(C(O7)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C57H90O25/c1-23-34(63)37(66)45(81-49-41(70)38(67)43(24(2)77-49)79-48-42(71)44(28(60)20-74-48)80-47-40(69)36(65)29(21-75-47)78-46-39(68)35(64)27(59)19-73-46)50(76-23)82-51(72)57-16-15-52(3,4)17-26(57)25-9-10-31-53(5)13-12-32(61)54(6,22-58)30(53)11-14-55(31,7)56(25,8)18-33(57)62/h9,22-24,26-50,59-71H,10-21H2,1-8H3
• InChI Key: OFOINNASBFYBOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₅
• Molecular Weight: 1175.30 g/mol
• Exact Mass: 1174.57711835 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: -0.90

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	98.69%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.33%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.10%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	90.60%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.04%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	87.60%	91.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.10%	100.00%
CHEMBL5028	O14672	ADAM10	86.48%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.43%	85.31%
CHEMBL1937	Q92769	Histone deacetylase 2	85.28%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.45%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.64%	99.23%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.32%	89.44%
CHEMBL340	P08684	Cytochrome P450 3A4	80.16%	91.19%

Plants that contains it

• Gypsophila oldhamiana

Cross-Links

• PubChem: 73236257
• LOTUS: LTS0183239
• wikiData: Q105191317