[(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Internal ID | 424713d5-f1ba-4c7c-bcfa-127710a73cc4 |
Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
IUPAC Name | [(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate |
SMILES (Canonical) | COC1=CC=C(C=C1)C2C(COC2C(C3=CC(=C(C=C3)OC)OC)OC(=O)C(C4=CC=CC=C4)(C(F)(F)F)OC)OC(=O)C(C5=CC=CC=C5)(C(F)(F)F)OC |
SMILES (Isomeric) | COC1=CC=C(C=C1)[C@@H]2[C@@H](CO[C@@H]2[C@@H](C3=CC(=C(C=C3)OC)OC)OC(=O)[C@@](C4=CC=CC=C4)(C(F)(F)F)OC)OC(=O)[C@@](C5=CC=CC=C5)(C(F)(F)F)OC |
InChI | InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37+,38+/m1/s1 |
InChI Key | SKICFPNTUBLCSB-MYMHJHFMSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C40H38F6O10 |
Molecular Weight | 792.70 g/mol |
Exact Mass | 792.23691638 g/mol |
Topological Polar Surface Area (TPSA) | 108.00 Ų |
XlogP | 8.00 |
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 | 97.65% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.86% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.30% | 97.14% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.02% | 100.00% |
CHEMBL2535 | P11166 | Glucose transporter | 88.70% | 98.75% |
CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.50% | 92.68% |
CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.74% | 90.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.58% | 94.08% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.89% | 96.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.72% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.30% | 91.19% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.32% | 97.33% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.16% | 83.00% |
CHEMBL1907 | P15144 | Aminopeptidase N | 82.02% | 93.31% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.17% | 92.94% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.33% | 94.97% |
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.
Metasequoia glyptostroboides |
PubChem | 51040686 |
LOTUS | LTS0187551 |
wikiData | Q105254838 |