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

Details

• Internal ID: 3abf1759-51c9-475b-a13b-c4b019b5669b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(hydroxymethyl)-6-[[2-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C
• InChI: InChI=1S/C47H80O17/c1-22(2)10-9-15-47(8,64-42-38(58)35(55)33(53)28(62-42)21-60-40-36(56)31(51)26(50)20-59-40)24-13-16-45(6)23(24)11-12-30-44(5)18-25(49)39(43(3,4)29(44)14-17-46(30,45)7)63-41-37(57)34(54)32(52)27(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3
• InChI Key: OZFQHVFSXXTIIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₇
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.53955108 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 2.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.38%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.97%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.80%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.40%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	92.55%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	91.78%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.64%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.49%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.22%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.96%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.52%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.32%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.83%	95.83%
CHEMBL2581	P07339	Cathepsin D	85.03%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.50%	91.03%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.43%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.31%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.69%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	82.40%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.09%	92.88%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.00%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.98%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.95%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.59%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.26%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.11%	93.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.57%	95.38%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 163094650
• LOTUS: LTS0083285
• wikiData: Q105203752