(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[[(3S,4S,5S,10S,13R,17R)-17-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ca844921-532b-45cd-ad0c-ff86362336e3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,4S,5S,10S,13R,17R)-17-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2CCC3=C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CCC6(C3=CCC6C(C)CC(CC(C)C)O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)CC[C@]6(C3=CC[C@@H]6[C@H](C)C[C@H](CC(C)C)O)C
• InChI: InChI=1S/C40H66O12/c1-19(2)15-22(43)16-20(3)24-9-10-26-23-7-8-25-21(4)28(12-14-40(25,6)27(23)11-13-39(24,26)5)49-38-36(34(47)32(45)30(18-42)51-38)52-37-35(48)33(46)31(44)29(17-41)50-37/h10,19-22,24-25,28-38,41-48H,7-9,11-18H2,1-6H3/t20-,21+,22+,24-,25+,28+,29-,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,40+/m1/s1
• InChI Key: IVYRDMWWABSYSI-JOLWDNCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O₁₂
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.45542754 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 3.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.00%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	95.55%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	93.92%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.75%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.31%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.05%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.92%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.05%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.73%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.40%	100.00%
CHEMBL268	P43235	Cathepsin K	84.79%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.59%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.50%	91.24%
CHEMBL4208	P20618	Proteasome component C5	84.35%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.00%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.86%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.92%	92.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.87%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.05%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21586415
• LOTUS: LTS0175790
• wikiData: Q105121393