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

Details

• Internal ID: fba0ce4d-9b4c-4447-9212-adbadfb0c935
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)O)CO
• SMILES (Isomeric): C[C@@H]([C@H]1C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)[C@H](CCC(C)CO)O
• InChI: InChI=1S/C33H56O9/c1-17(15-34)5-8-24(36)18(2)27-25(37)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)41-31-30(40)29(39)28(38)26(16-35)42-31/h6,17-18,20-31,34-40H,5,7-16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24+,25?,26-,27+,28-,29+,30-,31-,32+,33+/m1/s1
• InChI Key: CIJMRXVIZACOJX-JNRDSNHMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₉
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.39243336 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 2.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.06%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.11%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.71%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.86%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.76%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.51%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.18%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.54%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.50%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.60%	89.05%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.47%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.30%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	84.64%	98.10%
CHEMBL3401	O75469	Pregnane X receptor	83.67%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.05%	94.08%

Plants that contains it

• Trillium erectum

Cross-Links

• PubChem: 102283898
• LOTUS: LTS0210703
• wikiData: Q104959872