Candicanoside A

Details

• Internal ID: 3b25fe62-e55c-496d-9d11-ba3a5ca99b79
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C2OCC34C1C(O2)CC3C5CC=C6CC(CCC6(C5CC4)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C=C(C)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H]2OC[C@@]34[C@@H]1[C@@H](O2)C[C@H]3[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C=C(C)C
• InChI: InChI=1S/C39H60O12/c1-17(2)12-23-18(3)28-26-14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-46-35(23)49-26)48-37-34(32(44)30(42)27(15-40)50-37)51-36-33(45)31(43)29(41)19(4)47-36/h6,12,18-19,21-37,40-45H,7-11,13-16H2,1-5H3/t18-,19+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39-/m1/s1
• InChI Key: JQQUVDBJJPYFDT-HJMKZORXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₂
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.40847734 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 2.70

Synonyms

• (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-Dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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
CHEMBL226	P30542	Adenosine A1 receptor	98.71%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.82%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.27%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.66%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.08%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.69%	97.36%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.30%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.18%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.07%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.83%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.57%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.89%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.23%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.54%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.06%	98.46%

Plants that contains it

• Ornithogalum candicans

Cross-Links

• PubChem: 16119736
• LOTUS: LTS0195531
• wikiData: Q105133619