(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 9ff96a1f-9be7-4180-b627-a6f0a4c5b624
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CC(C(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)O)O)O)O)O)O
• InChI: InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24?,25?,26?,27+,28+,29?,30?,31+,32+,33+,34+,35-,36-,37+,38+,39+,40?,41+,42-,43-,45?,46?,47?,48?/m0/s1
• InChI Key: OYQJMHPQZBESFW-WNZMGZERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₇
• Molecular Weight: 931.20 g/mol
• Exact Mass: 930.55520114 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 2.70

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	99.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.00%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	96.99%	91.49%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.78%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.07%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.78%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.97%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.52%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.06%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.98%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.54%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	88.24%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.24%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.45%	95.83%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.24%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.85%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	82.77%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.62%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	82.45%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.97%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.83%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.72%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.81%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.43%	93.00%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 11968549
• NPASS: NPC116606