[9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-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]methyl 2-methylbut-2-enoate

Details

• Internal ID: 1cd29902-4aae-44b9-b266-8f056479cfe4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-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]methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O
• SMILES (Isomeric): CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O
• InChI: InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3
• InChI Key: KDKIOCIPCJDWMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂O₁₀
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.27779753 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.70

Synonyms

• 142279-41-2
• [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6.0^{2,14.0^{8,13.0^{10,12.0^{17,19.0^{20,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	95.17%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	95.11%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.75%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	92.94%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.89%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.19%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.29%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.80%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.66%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.36%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.94%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.85%	86.33%
CHEMBL5028	O14672	ADAM10	83.70%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.59%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.36%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.27%	95.83%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.79%	97.53%

Plants that contains it

• Chloranthus henryi
• Chloranthus multistachys
• Chloranthus serratus
• Chloranthus spicatus
• Sarcandra glabra

Cross-Links

• PubChem: 78089497
• LOTUS: LTS0258887
• wikiData: Q105139189