[(2S,3R,4S,5R)-2-[[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate

Details

• Internal ID: 6ffafcbb-8d33-495c-981c-4714597692f8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2S,3R,4S,5R)-2-[[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate
• SMILES (Canonical): CC(=O)C1(CCC2(C1C(CC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OS(=O)(=O)O)O)C)C)O)C)O)C)C
• SMILES (Isomeric): CC(=O)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)OS(=O)(=O)O)O)C)C)O)C)O)C)C
• InChI: InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21-,22+,23-,24+,25-,26+,27+,28-,29+,31+,32+,33+,34-,35-/m1/s1
• InChI Key: JSYXOTDTFUFIKN-CKRDCMDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₁₁S
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.36998384 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 3.60

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
CHEMBL204	P00734	Thrombin	95.04%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.99%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.03%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.29%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	89.83%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.64%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.78%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	87.70%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.62%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.43%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.28%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.26%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.69%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.39%	95.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.37%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.15%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.42%	82.50%
CHEMBL4302	P08183	P-glycoprotein 1	81.86%	92.98%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.50%	91.07%
CHEMBL2581	P07339	Cathepsin D	80.23%	98.95%

Plants that contains it

• Glinus oppositifolius

Cross-Links

• PubChem: 101203689
• LOTUS: LTS0186842
• wikiData: Q105134658