[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] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-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: 59ba39f0-8539-4e63-8887-c7297a90f333
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [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] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-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)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(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)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(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C60H98O28/c1-24-34(65)38(69)43(74)50(80-24)86-47-29(21-63)83-49(46(77)42(47)73)79-22-30-37(68)40(71)45(76)52(84-30)88-54(78)60-16-14-55(2,3)18-26(60)25-8-9-32-56(4)12-11-33(57(5,23-64)31(56)10-13-59(32,7)58(25,6)15-17-60)85-53-48(41(72)36(67)28(20-62)82-53)87-51-44(75)39(70)35(66)27(19-61)81-51/h8,24,26-53,61-77H,9-23H2,1-7H3
• InChI Key: KGOWBUVYTNXZLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₈O₂₈
• Molecular Weight: 1267.40 g/mol
• Exact Mass: 1266.62446247 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -2.50

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	98.31%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.33%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.46%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.28%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.61%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.44%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.78%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.21%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.18%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.79%	96.90%
CHEMBL2581	P07339	Cathepsin D	80.78%	98.95%

Plants that contains it

• Fatsia japonica
• Pulsatilla cernua

Cross-Links

• PubChem: 85138291
• LOTUS: LTS0095689
• wikiData: Q105140892