[(E)-3-[4-[(1S)-2-acetyloxy-1-[(1R,3R,4S,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate
Internal ID | b4761253-5d9f-40e2-b43e-d69cf8698139 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [(E)-3-[4-[(1S)-2-acetyloxy-1-[(1R,3R,4S,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate |
SMILES (Canonical) | CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(=O)C)C2C3=CC(C(C=C3C(C(O2)C4=CC(C(C=C4)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC |
SMILES (Isomeric) | CC(=O)OC/C=C/C1=CC(=C(C=C1)O[C@@H](COC(=O)C)[C@H]2C3=C[C@@H]([C@H](C=C3[C@H]([C@@H](O2)C4=C[C@H]([C@@H](C=C4)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC |
InChI | InChI=1S/C40H48O15/c1-22(41)49-15-9-10-27-11-13-33(34(16-27)46-6)54-38(21-51-24(3)43)40-30-19-37(53-26(5)45)36(48-8)18-29(30)31(20-50-23(2)42)39(55-40)28-12-14-32(52-25(4)44)35(17-28)47-7/h9-14,16-19,31-32,35-40H,15,20-21H2,1-8H3/b10-9+/t31-,32-,35-,36+,37+,38+,39+,40-/m1/s1 |
InChI Key | UAUULMPZEMTKGA-CHOQEAPVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H48O15 |
Molecular Weight | 768.80 g/mol |
Exact Mass | 768.29932082 g/mol |
Topological Polar Surface Area (TPSA) | 178.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.87% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.31% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.30% | 94.73% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.80% | 89.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
CHEMBL2535 | P11166 | Glucose transporter | 88.79% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.43% | 89.62% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.11% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.91% | 90.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.35% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 82.00% | 97.50% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.65% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Pinus taeda |
PubChem | 163189507 |
LOTUS | LTS0109271 |
wikiData | Q105269092 |