methyl (2Z)-2-[(1S,13E,18R,19R,21S,22R,23R,24S,26R,28S,29R,30S,33S,36S)-18,24,30-trihydroxy-13,22,29-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: 48e71970-d0d4-4b04-bd69-79ee405d2333
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2Z)-2-[(1S,13E,18R,19R,21S,22R,23R,24S,26R,28S,29R,30S,33S,36S)-18,24,30-trihydroxy-13,22,29-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=CC(=O)OCC2(C3CC3C4(C2CC5=C(COC(=O)CCC(=O)OC1)C(=O)OC56C4C(C7=C8C6C(=C(C)C(=O)OC)C(=O)C(C8(C9C7C9)C)O)O)C)O
• SMILES (Isomeric): C/C/1=C\C(=O)OC[C@]2([C@@H]3C[C@@H]3[C@@]4([C@@H]2CC5=C(COC(=O)CCC(=O)OC1)C(=O)O[C@@]56[C@H]4[C@@H](C7=C8[C@H]6/C(=C(\C)/C(=O)OC)/C(=O)[C@H]([C@@]8([C@@H]9[C@H]7C9)C)O)O)C)O
• InChI: InChI=1S/C40H44O14/c1-15-8-26(43)53-14-39(49)22-10-21(22)37(3)23(39)11-20-18(13-52-25(42)7-6-24(41)51-12-15)36(48)54-40(20)30-27(16(2)35(47)50-5)32(45)34(46)38(4)19-9-17(19)28(29(30)38)31(44)33(37)40/h8,17,19,21-23,30-31,33-34,44,46,49H,6-7,9-14H2,1-5H3/b15-8+,27-16-/t17-,19+,21+,22-,23+,30-,31-,33+,34-,37-,38-,39-,40+/m1/s1
• InChI Key: XUMNAHFUIBEFRS-GXFNPTDESA-N
• Popularity: 0 references 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: -0.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.23%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.43%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.72%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.05%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.37%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.08%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.34%	100.00%
CHEMBL5028	O14672	ADAM10	86.65%	97.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.84%	97.53%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.48%	82.69%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.44%	97.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.31%	93.03%

Plants that contains it

• Chloranthus fortunei

Cross-Links

• PubChem: 163027046
• LOTUS: LTS0184603
• wikiData: Q105342412