2-Butenoic acid, 2-methyl-, (1S)-2-hydroxy-1-[(S)-hydroxy(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)methyl]-2-methylpropyl ester, (2Z)-
Internal ID | 19cf8af7-2b7d-4475-aaf7-c33f623f123c |
Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
IUPAC Name | [(1S,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]([C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O |
InChI | InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m0/s1 |
InChI Key | GFMYIOGFYYHKLA-MKWBBVNXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H24O7 |
Molecular Weight | 376.40 g/mol |
Exact Mass | 376.15220310 g/mol |
Topological Polar Surface Area (TPSA) | 102.00 Ų |
XlogP | 2.10 |
2-Butenoic acid, 2-methyl-, (1S)-2-hydroxy-1-[(S)-hydroxy(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)methyl]-2-methylpropyl ester, (2Z)- |
DTXSID101106545 |
AKOS040761356 |
(1S)-2-Hydroxy-1-[(S)-hydroxy(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)methyl]-2-methylpropyl (2Z)-2-methyl-2-butenoate |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.22% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.19% | 99.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.66% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.99% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
CHEMBL2535 | P11166 | Glucose transporter | 85.57% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.22% | 90.71% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.93% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.18% | 86.33% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.92% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
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.
Campylotropis hirtella |
PubChem | 51694363 |
LOTUS | LTS0207627 |
wikiData | Q105007648 |