1-[(3S,8R,9S,10R,13S,14S,17S)-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

Details

• Internal ID: 7d62936e-ad03-4494-ad13-84dca419fe89
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)(CCC5(C(=O)COC)O)O)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@@]([C@@H]4CC=C3C2)(CC[C@]5(C(=O)COC)O)O)C)C)OC)O
• InChI: InChI=1S/C29H46O8/c1-17-25(31)22(35-5)15-24(36-17)37-19-8-10-26(2)18(14-19)6-7-21-20(26)9-11-27(3)28(21,32)12-13-29(27,33)23(30)16-34-4/h6,17,19-22,24-25,31-33H,7-16H2,1-5H3/t17-,19+,20+,21-,22+,24+,25-,26+,27+,28+,29-/m1/s1
• InChI Key: RGUZABVCHPAKJM-XFOXNFGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₈
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31926842 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.20

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	99.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.51%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.76%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.90%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.85%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.80%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.08%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.80%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.88%	94.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.67%	87.16%
CHEMBL255	P29275	Adenosine A2b receptor	84.01%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.91%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.83%	94.33%
CHEMBL5028	O14672	ADAM10	81.17%	97.50%
CHEMBL1914	P06276	Butyrylcholinesterase	81.11%	95.00%
CHEMBL2581	P07339	Cathepsin D	81.05%	98.95%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.41%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.09%	99.23%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 102479615
• LOTUS: LTS0141570
• wikiData: Q105236101