[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Details

• Internal ID: a4f02eee-0fc0-490c-9a48-e4a9adef39bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES (Canonical): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC2C(=C)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C
• SMILES (Isomeric): C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC[C@@H]2C(=C)CC[C@H]3[C@]2(CCC[C@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
• InChI: InChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19-,20-,21+,22-,23-,24+,25+,26-,27-,28-,29+,31+,32+/m1/s1
• InChI Key: DQBCTTXPKJBNHF-BAKDAFLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₁₃
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.34079171 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 1.20

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	98.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.76%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	94.84%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.08%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.04%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.74%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.03%	92.50%
CHEMBL2581	P07339	Cathepsin D	86.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL233	P35372	Mu opioid receptor	84.33%	97.93%
CHEMBL1977	P11473	Vitamin D receptor	83.73%	99.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.35%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.98%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.96%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.59%	92.62%
CHEMBL237	P41145	Kappa opioid receptor	80.29%	98.10%

Plants that contains it

• Rubus chingii
• Rubus niveus

Cross-Links

• PubChem: 13855765
• LOTUS: LTS0133587
• wikiData: Q104986834