methyl (1S,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

Details

• Internal ID: e93053b1-552e-444b-9139-a3cc716828b7
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl (1S,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
• SMILES (Canonical): CC(=O)OC1CC(C23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)OC(=O)C=CC9=CC=CC=C9
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]([C@]23CO[C@@]([C@H]2[C@]4([C@@H]([C@H]5[C@H]3[C@@]1(CO5)C)O[C@]6([C@@]4([C@@H]7C[C@H]6[C@@]8(C=CO[C@@H]8O7)O)O)C)C)(C(=O)OC)OC)OC(=O)/C=C/C9=CC=CC=C9
• InChI: InChI=1S/C39H46O14/c1-20(40)50-23-17-24(51-26(41)13-12-21-10-8-7-9-11-21)36-19-49-38(46-6,31(42)45-5)30(36)34(3)29(27-28(36)33(23,2)18-48-27)53-35(4)22-16-25(39(34,35)44)52-32-37(22,43)14-15-47-32/h7-15,22-25,27-30,32,43-44H,16-19H2,1-6H3/b13-12+/t22-,23-,24+,25+,27-,28+,29-,30+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1
• InChI Key: DXADLTAZYMMMNI-CEDYRYFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₆O₁₄
• Molecular Weight: 738.80 g/mol
• Exact Mass: 738.28875614 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 1.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.67%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	96.24%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.04%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.98%	96.00%
CHEMBL5028	O14672	ADAM10	90.97%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	90.70%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	89.18%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.01%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.86%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.22%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.88%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.67%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.06%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.05%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.82%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.69%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.41%	89.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.10%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.62%	89.50%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163079602
• LOTUS: LTS0122708
• wikiData: Q104990881