methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23R,24R,26S,28R,29S,30R,33R,36R)-18,24,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate

Details

• Internal ID: 6d5d0218-b740-4188-8dea-895b00a23ffd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23R,24R,26S,28R,29S,30R,33R,36R)-18,24,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
• SMILES (Canonical): CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7C8=C(C6O)C9CC9C8(C(C(=O)C7=C(C)C(=O)OC)O)C)OC2=O)C
• SMILES (Isomeric): C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C([C@@H]6O)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
• InChI: InChI=1S/C40H44O14/c1-15-8-9-51-24(41)6-7-25(42)52-13-18-20-12-23-37(3,21-11-22(21)39(23,49)14-53-34(15)46)32-30(43)27-17-10-19(17)38(4)28(27)29(40(20,32)54-36(18)48)26(31(44)33(38)45)16(2)35(47)50-5/h8,17,19,21-23,29-30,32-33,43,45,49H,6-7,9-14H2,1-5H3/b15-8+,26-16-/t17-,19+,21+,22-,23+,29-,30-,32-,33-,37-,38-,39-,40+/m0/s1
• InChI Key: JTARRSXSYCCLKA-ZSNYSFAYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄O₁₄
• Molecular Weight: 748.80 g/mol
• Exact Mass: 748.27310607 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: -0.40

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	98.88%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.06%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.63%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.27%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.55%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.79%	89.00%
CHEMBL5028	O14672	ADAM10	88.38%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.14%	97.53%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.04%	82.69%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.67%	97.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.69%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.49%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.68%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.27%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	80.07%	91.19%

Plants that contains it

• Chloranthus multistachys

Cross-Links

• PubChem: 46834846
• LOTUS: LTS0149383
• wikiData: Q105134687