17-[5-[2-(3,4-Dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

Details

• Internal ID: ad763391-073d-48fb-a9ae-2d04a7f3e6f3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• SMILES (Canonical): CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O)CCOC5C(C(C(CO5)OC)O)O
• SMILES (Isomeric): CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O)CCOC5C(C(C(CO5)OC)O)O
• InChI: InChI=1S/C35H62O11/c1-17(2)19(11-14-45-32-30(42)27(39)22(44-6)16-46-32)8-7-18(3)24-28(40)29(41)31-34(24,5)13-10-23-33(4)12-9-20(36)26(38)25(33)21(37)15-35(23,31)43/h17-32,36-43H,7-16H2,1-6H3
• InChI Key: PUVDMMUEGVDVCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₁₁
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.42921279 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 1.90

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
CHEMBL220	P22303	Acetylcholinesterase	98.93%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.93%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL204	P00734	Thrombin	96.14%	96.01%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.64%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.76%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.27%	89.05%
CHEMBL4302	P08183	P-glycoprotein 1	89.79%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.63%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.85%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.85%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	87.34%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.04%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.50%	93.18%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.16%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.01%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.71%	92.62%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	83.53%	87.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.47%	95.71%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.35%	95.00%
CHEMBL240	Q12809	HERG	82.95%	89.76%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.94%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.81%	92.78%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.23%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.90%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.90%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.30%	91.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.23%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72832212
• LOTUS: LTS0129188
• wikiData: Q105215304