(2S,3R,4S,5R)-2-[(1S,1'S,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-2,20'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: e965b5c9-0e22-4220-bdbc-dfc847f03a10
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (2S,3R,4S,5R)-2-[(1S,1'S,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-2,20'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(CCC67CC68C(CCC7C5(C4)C)C(C(CC8O)OC9C(C(C(CO9)O)O)O)(C)C)C
• SMILES (Isomeric): C[C@@H]1C[C@@]2([C@H]3[C@](O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@]68[C@@H](CC[C@H]7[C@@]5(C4)C)C([C@H](C[C@@H]8O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)(C)C)C
• InChI: InChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-18-13-31(5)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(36)14-41-26)11-21(37)34(19)15-33(20,34)10-9-30(31,4)23(16)18/h16-28,36-40H,7-15H2,1-6H3/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28?,30-,31+,32+,33+,34-,35-/m1/s1
• InChI Key: KXAUNYFMGBUMBM-XZMKMXDUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 2.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.05%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.04%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.31%	92.94%
CHEMBL204	P00734	Thrombin	92.21%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.56%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.46%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.23%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.07%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.97%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	87.09%	95.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.63%	98.99%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.55%	85.31%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.38%	92.86%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.05%	91.23%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.58%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.86%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.33%	97.53%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.28%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.65%	95.71%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	82.20%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.76%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.54%	95.36%
CHEMBL261	P00915	Carbonic anhydrase I	81.33%	96.76%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.15%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.34%	97.21%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 102120221
• LOTUS: LTS0047618
• wikiData: Q105147254