[4-Acetyloxy-15-methoxy-2,14,17-trimethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
Internal ID | 86082aea-24b0-420a-b916-fe3da6a40260 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [4-acetyloxy-15-methoxy-2,14,17-trimethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate |
SMILES (Canonical) | CC1C2CC(OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC(=O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | CC1C2CC(OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC(=O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O |
InChI | InChI=1S/C36H48O15/c1-15-19-12-25(50-34-28(41)27(40)26(39)23(13-37)48-34)49-24-11-18-7-9-21(47-16(2)38)32(42)35(18,3)31(36(19,24)4)30(29(15)44-5)51-33(43)17-6-8-20-22(10-17)46-14-45-20/h6,8,10,15,18-19,21,23-31,34,37,39-41H,7,9,11-14H2,1-5H3 |
InChI Key | OUXJWBCPXFZMEC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H48O15 |
Molecular Weight | 720.80 g/mol |
Exact Mass | 720.29932082 g/mol |
Topological Polar Surface Area (TPSA) | 206.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of [4-Acetyloxy-15-methoxy-2,14,17-trimethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate 2D Structure of [4-Acetyloxy-15-methoxy-2,14,17-trimethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d7cbd8c0-85a9-11ee-ae5f-4115adbad85f.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.59% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.53% | 86.33% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.73% | 94.80% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.99% | 97.09% |
CHEMBL4208 | P20618 | Proteasome component C5 | 93.57% | 90.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.29% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.75% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.27% | 91.49% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.83% | 92.62% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.80% | 85.14% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.00% | 81.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.12% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.15% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.36% | 91.19% |
CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.24% | 90.95% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.92% | 90.24% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.50% | 92.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.45% | 95.83% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.75% | 91.43% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.01% | 92.94% |
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.
Picrasma javanica |
PubChem | 162936581 |
LOTUS | LTS0107677 |
wikiData | Q105200516 |