(2R,3R,5R,9R,10R,13R,14S,17S)-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: d6c9f348-2c40-4615-85e4-0a7a3a1d3f87
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,5R,9R,10R,13R,14S,17S)-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3C(=CC(=O)[C@@]4([C@@]3(C[C@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
• InChI: InChI=1S/C33H54O13/c1-28(2,41)9-8-22(36)31(5,42)21-7-11-32(43)17-12-23(37)33(44)14-19(45-27-26(40)25(39)24(38)20(15-34)46-27)18(35)13-30(33,4)16(17)6-10-29(21,32)3/h12,16,18-22,24-27,34-36,38-44H,6-11,13-15H2,1-5H3/t16-,18+,19+,20+,21-,22+,24+,25-,26+,27+,29+,30+,31+,32+,33-/m0/s1
• InChI Key: AYZWKPWGZYTYNN-FOBVUREASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₁₃
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.35644177 g/mol
• Topological Polar Surface Area (TPSA): 238.00 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	99.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.22%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.59%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.76%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.86%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	88.96%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.69%	94.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.97%	96.61%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.40%	94.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.31%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.95%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.31%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.45%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.44%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.28%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.21%	92.50%

Plants that contains it

• Helleborus purpurascens

Cross-Links

• PubChem: 163094637
• LOTUS: LTS0133875
• wikiData: Q104921541