[(3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R,4R,5S)-5,6-dihydroxy-4-methoxy-4,5-dimethyloxan-2-yl]ethyl]-17-hydroxy-10,13-dimethyl-1-oxo-3,4,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Details

• Internal ID: d31dbb30-cadd-4bd4-af00-780ad8fdb463
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
• IUPAC Name: [(3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R,4R,5S)-5,6-dihydroxy-4-methoxy-4,5-dimethyloxan-2-yl]ethyl]-17-hydroxy-10,13-dimethyl-1-oxo-3,4,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES (Canonical): CC(C1CC(C(C(O1)O)(C)O)(C)OC)C2(CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)OS(=O)(=O)O)C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@@]([C@](C(O1)O)(C)O)(C)OC)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@@H](C5)OS(=O)(=O)O)C)C)O
• InChI: InChI=1S/C29H46O10S/c1-16(22-15-26(3,37-6)28(5,32)24(31)38-22)29(33)12-10-20-19-8-7-17-13-18(39-40(34,35)36)14-23(30)27(17,4)21(19)9-11-25(20,29)2/h7,16,18-22,24,31-33H,8-15H2,1-6H3,(H,34,35,36)/t16-,18-,19+,20+,21+,22-,24?,25+,26-,27+,28-,29+/m1/s1
• InChI Key: FUZRIJMEWYDBHU-CPNUZBHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₁₀S
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.28116883 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 1.50

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
CHEMBL1937	Q92769	Histone deacetylase 2	98.14%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.88%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.99%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.81%	95.93%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.18%	85.31%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.94%	95.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.43%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.37%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.99%	97.14%
CHEMBL3524	P56524	Histone deacetylase 4	87.71%	92.97%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.50%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.33%	90.71%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	86.54%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	85.63%	98.59%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.22%	93.99%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.87%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.15%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.98%	93.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.96%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.62%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.41%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.52%	92.88%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.99%	95.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.40%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.69%	90.08%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 10698576
• LOTUS: LTS0077936
• wikiData: Q105002218