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

Details

• Internal ID: c8b3dc61-1f37-4b0c-9873-16ce0747852a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[[3,12-dihydroxy-17-(2-methoxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC)C
• InChI: InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3
• InChI Key: WTSNEXSNFSFTFK-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₄O₉
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.45503361 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 4.80

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	98.32%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.16%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.20%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.51%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.02%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.91%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.38%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.52%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.29%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.28%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.24%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.52%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.28%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.51%	97.36%
CHEMBL2581	P07339	Cathepsin D	82.60%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.38%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.32%	95.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.12%	97.33%
CHEMBL1914	P06276	Butyrylcholinesterase	81.75%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.70%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.23%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.97%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.76%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.45%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 85237385
• LOTUS: LTS0223701
• wikiData: Q105312776