[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Details

• Internal ID: 7df8b1ca-0d3b-4e46-af81-c6131f6145cf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES (Canonical): CC(C)C(CCC(C)C1CCC2(C1(CC=C3C2CC(C4C3(CC(C(C4O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(=C)C
• SMILES (Isomeric): C[C@H](CCC(C(C)C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H]([C@@H]4O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C
• InChI: InChI=1S/C31H52O13S3/c1-17(2)20(18(3)4)10-9-19(5)21-11-13-31(8)23-15-24(42-45(33,34)35)26-27(32)28(44-47(39,40)41)25(43-46(36,37)38)16-29(26,6)22(23)12-14-30(21,31)7/h12,18-21,23-28,32H,1,9-11,13-16H2,2-8H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t19-,20?,21-,23-,24+,25+,26+,27-,28-,29-,30-,31+/m1/s1
• InChI Key: DEHSPKKILBQXSX-UDHZJFQKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₁₃S₃
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.25700523 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 5.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.30%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	93.32%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.09%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.25%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.93%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.78%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.78%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	83.72%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	83.69%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.43%	96.90%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.19%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.83%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.37%	93.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.30%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.89%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL5028	O14672	ADAM10	80.60%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24970976
• LOTUS: LTS0006284
• wikiData: Q104977236