methyl (2E)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-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: 8e0b2f34-0607-491b-96ef-3d6daa160d45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2E)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-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
• InChI: InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17+/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1
• InChI Key: NCEFZVURTXZBJM-ISHMMZPFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄O₁₃
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.27819145 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 0.70

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	99.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.32%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.96%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.26%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.56%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	88.86%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.39%	89.00%
CHEMBL5028	O14672	ADAM10	88.08%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.80%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.78%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	83.73%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.45%	93.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.09%	97.53%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.03%	97.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.32%	99.17%

Plants that contains it

• Chloranthus henryi

Cross-Links

• PubChem: 25180764
• LOTUS: LTS0099382
• wikiData: Q105177150