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

Details

• Internal ID: 3f8907f4-3cac-4b0f-9f3d-8587fe83fee3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-7-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(C(CC4C3(C)C)O)C)C)C(C)(C(CC=C(C)C)O)O)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(C(CC4C3(C)C)O)C)C)C(C)(C(CC=C(C)C)O)O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C42H72O13/c1-20(2)10-13-27(44)42(9,51)23-14-17-40(7)22(23)11-12-25-39(6)16-15-29(38(4,5)26(39)18-28(45)41(25,40)8)54-37-35(33(49)31(47)24(19-43)53-37)55-36-34(50)32(48)30(46)21(3)52-36/h10,21-37,43-51H,11-19H2,1-9H3
• InChI Key: VKPBFUJAJUKRSV-UHFFFAOYSA-N
• Popularity: 1 reference 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): 219.00 Ų
• XlogP: 3.50

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	98.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.00%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	95.41%	91.49%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.69%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.44%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.82%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.41%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.87%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.49%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.06%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.94%	85.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.80%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	87.47%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	86.23%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.02%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.70%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.24%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.77%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.71%	96.90%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.12%	91.03%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.53%	86.92%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.15%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.15%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	81.82%	99.43%
CHEMBL1937	Q92769	Histone deacetylase 2	81.60%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.46%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.74%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.48%	92.88%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.17%	95.83%

Plants that contains it

• Sapindus mukorossi

Cross-Links

• PubChem: 72964598
• LOTUS: LTS0084254
• wikiData: Q105287979