(2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 5ecf6af9-d42d-40ac-a309-1bcd259fa3dd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3=CCC4C(C23C)CCC5(C4CC(C5C(C)C(CC=C(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@H](CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]5([C@H]4C[C@@H]([C@@H]5[C@H](C)[C@H](CC=C(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C39H64O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h7-8,18-19,21-37,40-48H,9-16H2,1-6H3/t18-,19+,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,39+/m1/s1
• InChI Key: WHANOVWYCSFFCJ-IPYLNWLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₃
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.43469209 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 1.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.07%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.73%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	91.13%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.57%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.77%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.62%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.78%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.64%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.60%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.27%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.83%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%
CHEMBL237	P41145	Kappa opioid receptor	82.06%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.61%	89.05%

Plants that contains it

• Ornithogalum candicans

Cross-Links

• PubChem: 11136390
• LOTUS: LTS0089185
• wikiData: Q105305187