(2R,3R,4S,5S,6S)-2-[(E,6S)-6-hydroxy-2-methyl-6-[(3S,5R,8R,9R,10R,13S,14R,17S)-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]-6-methoxyoxane-3,4,5-triol

Details

• Internal ID: 303dfe50-ecbc-4a24-96d3-541c24d0a17f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6S)-2-[(E,6S)-6-hydroxy-2-methyl-6-[(3S,5R,8R,9R,10R,13S,14R,17S)-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]-6-methoxyoxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)OC)O)O)O)C)C)C)O)COC6C(C(C(C(O6)OC)O)O)O
• SMILES (Isomeric): C/C(=C\CC[C@@](C)([C@H]1CC[C@@]2([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)OC)O)O)O)C)C)C)O)/CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)OC)O)O)O
• InChI: InChI=1S/C42H72O13/c1-22(21-52-36-32(47)28(43)30(45)34(50-8)54-36)11-10-17-42(7,49)24-14-19-40(5)23(24)12-13-26-39(4)18-16-27(38(2,3)25(39)15-20-41(26,40)6)53-37-33(48)29(44)31(46)35(51-9)55-37/h11,23-37,43-49H,10,12-21H2,1-9H3/b22-11+/t23-,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,39-,40+,41+,42-/m0/s1
• InChI Key: WSHMMKXNPQFVHR-NOCJVWQQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₃
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.49729235 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 4.30

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	96.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.61%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.10%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.48%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.24%	92.62%
CHEMBL2581	P07339	Cathepsin D	83.89%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.06%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.62%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.35%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.31%	99.17%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.29%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.66%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

• Hedera rhombea

Cross-Links

• PubChem: 163042230
• LOTUS: LTS0026766
• wikiData: Q105311858