[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] 9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: e5a76bd9-574f-4429-a124-7139745f6a32
• 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] 9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6C(=CCC7C6(CCC8C7(CCC(C8(C)CO)OC9C(C(C(CO9)O)O)O)C)C)C4CC(CC5)(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)C45CCC6C(=CCC7C6(CCC8C7(CCC(C8(C)CO)OC9C(C(C(CO9)O)O)O)C)C)C4CC(CC5)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C52H84O22/c1-22-32(56)35(59)39(63)45(69-22)73-42-27(18-53)70-43(41(65)37(42)61)68-20-28-34(58)36(60)40(64)46(71-28)74-47(66)52-14-9-24-23(25(52)17-48(2,3)15-16-52)7-8-29-49(24,4)12-10-30-50(29,5)13-11-31(51(30,6)21-54)72-44-38(62)33(57)26(55)19-67-44/h7,22,24-46,53-65H,8-21H2,1-6H3
• InChI Key: HQAUBNWYFBPODV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -1.40

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	98.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.37%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	95.05%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.52%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.48%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.21%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.38%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.08%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.42%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.92%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	80.94%	92.50%
CHEMBL5028	O14672	ADAM10	80.39%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.19%	91.07%

Plants that contains it

• Hedera taurica

Cross-Links

• PubChem: 163086788
• LOTUS: LTS0070385
• wikiData: Q105032135