methyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-2-methylbut-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: 9887f3ff-8dc7-42f4-951a-a7f8fcb18073
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-2-methylbut-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=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C
• InChI: InChI=1S/C35H46O14/c1-9-16(2)25(37)47-20-13-19(46-17(3)36)29(4)14-44-22-23(29)32(20)15-45-34(42-8,27(38)41-7)26(32)30(5)24(22)49-31(6)18-12-21(35(30,31)40)48-28-33(18,39)10-11-43-28/h9-11,18-24,26,28,39-40H,12-15H2,1-8H3/b16-9+/t18-,19-,20+,21+,22-,23+,24-,26+,28+,29-,30-,31-,32+,33+,34+,35+/m1/s1
• InChI Key: WGAIUYKEUVAWRD-VMBNEGJRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₄
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.28875614 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.90

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	97.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	94.50%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.35%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.15%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.76%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.69%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.13%	97.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.20%	85.30%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.51%	97.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.78%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.53%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.34%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.44%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.43%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.06%	95.69%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.88%	82.69%
CHEMBL5028	O14672	ADAM10	81.27%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.01%	97.09%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 10556568
• LOTUS: LTS0140234
• wikiData: Q105304280