[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-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 05abefe8-3dfd-4ae2-9d90-610e58280e12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• 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-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)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(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C57H90O25/c1-23-10-15-57(52(72)82-50-43(70)39(66)37(64)30(78-50)22-75-47-44(71)40(67)45(29(19-58)77-47)80-49-42(69)38(65)34(61)24(2)76-49)17-16-55(6)25(26(57)18-23)8-9-32-54(5)13-12-33(53(3,4)31(54)11-14-56(32,55)7)79-51-46(36(63)28(60)21-74-51)81-48-41(68)35(62)27(59)20-73-48/h8,24,26-51,58-71H,1,9-22H2,2-7H3
• InChI Key: CPDLGTDQDQWBLK-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): 393.00 Ų
• XlogP: -2.40

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	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.24%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL233	P35372	Mu opioid receptor	92.53%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL5028	O14672	ADAM10	87.01%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	85.76%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.41%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.40%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.72%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.58%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.12%	95.93%

Plants that contains it

• Akebia trifoliata

Cross-Links

• PubChem: 162999093
• LOTUS: LTS0081712
• wikiData: Q104967451