Thalicoside A

Details

• Internal ID: f730bbb6-b4c1-497a-8ad3-2bd79e3536c3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(CC=C(C)C)O
• SMILES (Isomeric): C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O
• InChI: InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1
• InChI Key: DWONHNNHWHSAHV-JJMLNUPDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₄
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.47655690 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.90

Synonyms

• 93208-45-8
• C08985
• (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• AC1L9BZT
• CHEBI:9510
• DTXSID20331686
• Q27108418

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.77%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.30%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.77%	95.58%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.30%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.20%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.98%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.12%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	87.07%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	86.45%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.88%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.81%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.56%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.18%	95.50%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	85.01%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.28%	82.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.26%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.01%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.99%	92.88%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.24%	95.83%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.49%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.46%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	81.20%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.09%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.11%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.07%	98.05%
CHEMBL2996	Q05655	Protein kinase C delta	80.05%	97.79%

Plants that contains it

• Thalictrum minus

Cross-Links

• PubChem: 441952
• LOTUS: LTS0193491
• wikiData: Q27108418