4-(1,3-Benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)but-3-yne-1,2-diol
Internal ID | 75c1ba3a-ed8e-436e-904c-ccdf40402aa1 |
Taxonomy | Lignans, neolignans and related compounds |
IUPAC Name | 4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)but-3-yne-1,2-diol |
SMILES (Canonical) | C1OC2=C(O1)C=C(C=C2)CC(CO)(C#CC3=CC4=C(C=C3)OCO4)O |
SMILES (Isomeric) | C1OC2=C(O1)C=C(C=C2)CC(CO)(C#CC3=CC4=C(C=C3)OCO4)O |
InChI | InChI=1S/C19H16O6/c20-10-19(21,9-14-2-4-16-18(8-14)25-12-23-16)6-5-13-1-3-15-17(7-13)24-11-22-15/h1-4,7-8,20-21H,9-12H2 |
InChI Key | LGCFSSZSOXPIJR-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H16O6 |
Molecular Weight | 340.30 g/mol |
Exact Mass | 340.09468823 g/mol |
Topological Polar Surface Area (TPSA) | 77.40 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of 4-(1,3-Benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)but-3-yne-1,2-diol 2D Structure of 4-(1,3-Benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)but-3-yne-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-13-benzodioxol-5-yl-2-13-benzodioxol-5-ylmethylbut-3-yne-12-diol.jpg)
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 |
---|---|---|---|---|
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.65% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.46% | 83.82% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.54% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.34% | 92.62% |
CHEMBL2039 | P27338 | Monoamine oxidase B | 85.83% | 92.51% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.79% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.73% | 99.17% |
CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 85.40% | 96.42% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
CHEMBL1977 | P11473 | Vitamin D receptor | 83.63% | 99.43% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.34% | 94.80% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.21% | 94.73% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.22% | 96.61% |
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.
Phyllanthus virgatus |
PubChem | 10807051 |
LOTUS | LTS0147616 |
wikiData | Q105151279 |