[(3R,8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-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: ff3ef216-acf0-4914-8fad-84aa3fd5fbd6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
• IUPAC Name: [(3R,8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-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(C1CC2(C(O2)(C(O1)O)C)C)C3(CCC4C3(CCC5C4CC=C6C5(C(=O)CC(C6)OS(=O)(=O)O)C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C[C@@H](C6)OS(=O)(=O)O)C)C)O
• InChI: InChI=1S/C28H42O9S/c1-15(21-14-25(3)27(5,37-25)23(30)35-21)28(31)11-9-19-18-7-6-16-12-17(36-38(32,33)34)13-22(29)26(16,4)20(18)8-10-24(19,28)2/h6,15,17-21,23,30-31H,7-14H2,1-5H3,(H,32,33,34)/t15-,17-,18+,19+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1
• InChI Key: VTQFJNSLWZXKRT-DYWZPGHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₉S
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.25495409 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 2.00

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	97.85%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.73%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.06%	85.31%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.62%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.40%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.20%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.16%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.68%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.40%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.59%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.38%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.04%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	87.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.15%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	85.81%	92.97%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.15%	96.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.99%	90.71%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.84%	95.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.68%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.12%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.88%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.34%	93.04%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.33%	95.53%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.06%	95.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.22%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.21%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.40%	98.46%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.98%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 10578669
• LOTUS: LTS0129207
• wikiData: Q105292931