[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate

Details

• Internal ID: 8c52237e-0e57-4ea0-87a2-a201861bde3e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O
• SMILES (Isomeric): C[C@H](C(=O)CCC(C)C)[C@]1([C@H](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]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O
• InChI: InChI=1S/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30+,31-,32+,33+,35-,36+,39-,40+,41+,42-,43+,44-,45+,46-,47-,49-,50+,51+,52+,53+,54-/m1/s1
• InChI Key: LCNZQZQWMXUXKA-KLHRIIPBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₀O₂₁
• Molecular Weight: 1065.20 g/mol
• Exact Mass: 1064.51920956 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 2.70

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	99.48%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.36%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.66%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.44%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.70%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.47%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.10%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.61%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	89.93%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.80%	92.94%
CHEMBL4208	P20618	Proteasome component C5	88.82%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.59%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.79%	91.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.63%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.23%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.61%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	85.35%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	84.65%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	84.16%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.11%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	83.84%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.64%	89.50%
CHEMBL5028	O14672	ADAM10	83.08%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.97%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.94%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.47%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.46%	97.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.29%	95.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.66%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.60%	95.56%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.57%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.04%	96.95%

Plants that contains it

• Ornithogalum candicans

Cross-Links

• PubChem: 11094343
• LOTUS: LTS0156157
• wikiData: Q105149925