(2S,3R,4S,5R)-2-[(1R,1'S,2S,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-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: 5670e45d-acff-4b3e-833e-7bcbe4c5f68a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (2S,3R,4S,5R)-2-[(1R,1'S,2S,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-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(CCC67CC68CCC(C(C8C(CC7C5(C4)C)O)(C)C)OC9C(C(C(CO9)O)O)O)C
• SMILES (Isomeric): C[C@@H]1C[C@]2([C@@H]3[C@@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68CC[C@@H](C([C@@H]8[C@H](C[C@H]7[C@@]5(C4)C)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C
• InChI: InChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-19-13-31(5)20-11-17(36)25-29(2,3)21(42-26-24(39)23(38)18(37)14-41-26)7-8-34(25)15-33(20,34)10-9-30(31,4)22(16)19/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: IKKSSGUVWBJWLZ-UIBUCZDTSA-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: 2.80

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	96.31%	96.09%
CHEMBL204	P00734	Thrombin	95.38%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.48%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.03%	97.25%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.97%	97.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.31%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.48%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.42%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.95%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.50%	98.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.19%	85.14%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.51%	91.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.73%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.61%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.61%	92.86%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.53%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.14%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.86%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	82.56%	95.93%
CHEMBL259	P32245	Melanocortin receptor 4	82.27%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.13%	97.14%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.98%	83.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.04%	94.78%

Plants that contains it

• Astragalus multiceps

Cross-Links

• PubChem: 102411441
• LOTUS: LTS0137801
• wikiData: Q104888934