(E)-4-[[(1R,2S,8R,9S,10S,12R,13R,14S,17S,19R,20S,21R,23E)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methoxy]-3-methyl-4-oxobut-2-enoic acid

Details

• Internal ID: 0d3bfce5-d582-4483-870a-abd1a6d21d4d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (E)-4-[[(1R,2S,8R,9S,10S,12R,13R,14S,17S,19R,20S,21R,23E)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methoxy]-3-methyl-4-oxobut-2-enoic acid
• SMILES (Canonical): CC1=C2CC3C(C4CC4C3(COC(=O)C(=CC(=O)O)C)O)(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C
• SMILES (Isomeric): CC1=C2C[C@@H]3[C@@]([C@@H]4C[C@@H]4[C@]3(COC(=O)/C(=C/C(=O)O)/C)O)([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(\C)/C(=O)OC)O)C)OC1=O)C
• InChI: InChI=1S/C36H40O11/c1-13(7-24(37)38)30(41)46-12-35(44)21-10-20(21)33(4)22(35)11-18-14(2)32(43)47-36(18)23(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(39)29(34)40)15(3)31(42)45-6/h7,16,19-23,27,29,40,44H,8-12H2,1-6H3,(H,37,38)/b13-7+,25-15+/t16-,19-,20-,21+,22-,23+,27+,29+,33-,34+,35+,36+/m1/s1
• InChI Key: SJKPVCKDMMDYGC-MVLFZFNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀O₁₁
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.25706209 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.72%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.47%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.62%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.11%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	86.33%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.55%	97.79%
CHEMBL5028	O14672	ADAM10	85.28%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.10%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.86%	95.58%
CHEMBL299	P17252	Protein kinase C alpha	83.58%	98.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.54%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.44%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	81.42%	94.73%

Plants that contains it

• Chloranthus fortunei

Cross-Links

• PubChem: 163068503
• LOTUS: LTS0062930
• wikiData: Q105254367