1-[(3S,8R,9S,10R,13S,14S,17S)-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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: 808bdb1a-4b34-495b-95a6-4c33066db242
• 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-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(C6CC=C5C4)(CCC7(C(=O)COC)O)O)C)C)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@@]([C@@H]6CC=C5C4)(CC[C@]7(C(=O)COC)O)O)C)C)C)C)OC)O
• InChI: InChI=1S/C43H70O14/c1-23-37(45)30(49-7)19-35(52-23)56-39-25(3)54-36(21-32(39)51-9)57-38-24(2)53-34(20-31(38)50-8)55-27-12-14-40(4)26(18-27)10-11-29-28(40)13-15-41(5)42(29,46)16-17-43(41,47)33(44)22-48-6/h10,23-25,27-32,34-39,45-47H,11-22H2,1-9H3/t23-,24-,25-,27+,28+,29-,30-,31+,32+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-/m1/s1
• InChI Key: GNPLZKHJKZIYLO-LLXWGFFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₄
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.47655690 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 3.00

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	99.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.45%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.30%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.37%	95.93%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	89.94%	87.16%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.03%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.86%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.77%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	88.30%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.10%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.01%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.16%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.18%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	85.61%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.55%	85.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.80%	94.50%
CHEMBL5028	O14672	ADAM10	81.17%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.78%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.70%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.48%	98.95%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 102041441
• LOTUS: LTS0022056
• wikiData: Q105013047