(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1R)-1-[(2S,4R,5R,6R)-5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

Details

• Internal ID: 6192a82f-77c5-48ff-8343-de39c9ccc80e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1R)-1-[(2S,4R,5R,6R)-5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
• SMILES (Canonical): CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)OCOC)O)C)C)OC
• SMILES (Isomeric): C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)OCOC)O)C)C)OC
• InChI: InChI=1S/C36H56O10/c1-20-16-28(41-7)32(38)33(43-20)46-24-10-13-34(4)23(17-24)8-9-25-26(34)11-14-35(5)27(25)12-15-36(35,39)22(3)45-30-18-29(42-19-40-6)31(37)21(2)44-30/h8,16,20-22,24-27,29-31,33,37,39H,9-15,17-19H2,1-7H3/t20-,21-,22-,24+,25-,26+,27+,29-,30+,31-,33+,34+,35+,36+/m1/s1
• InChI Key: OPDVJOHDZLWTNG-LSYDBPMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₀
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.38734798 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 4.30

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	99.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.30%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.69%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.52%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.55%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.16%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.25%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.94%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.82%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.66%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.62%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.76%	91.07%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.73%	93.40%
CHEMBL1871	P10275	Androgen Receptor	87.67%	96.43%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.39%	97.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.13%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.06%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	82.34%	95.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.00%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 162945917
• LOTUS: LTS0264587
• wikiData: Q105196010