[4,15-Diacetyloxy-14-hydroxy-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 | b40a5c50-3b36-4a99-ab0d-f47e7b9c8d66 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [4,15-diacetyloxy-14-hydroxy-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) | CC(=O)OC1CCC2CC3C4(C(CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C(C(C(C4C2(C1=O)C)OC(=O)C6=CC7=C(C=C6)OCO7)OC(=O)C)(C)O)C |
SMILES (Isomeric) | CC(=O)OC1CCC2CC3C4(C(CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C(C(C(C4C2(C1=O)C)OC(=O)C6=CC7=C(C=C6)OCO7)OC(=O)C)(C)O)C |
InChI | InChI=1S/C37H48O17/c1-15(39)49-20-9-7-18-11-24-36(4)23(12-25(52-24)53-34-28(43)27(42)26(41)22(13-38)51-34)37(5,46)32(50-16(2)40)29(30(36)35(18,3)31(20)44)54-33(45)17-6-8-19-21(10-17)48-14-47-19/h6,8,10,18,20,22-30,32,34,38,41-43,46H,7,9,11-14H2,1-5H3 |
InChI Key | OBWLPECTHHILSI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H48O17 |
Molecular Weight | 764.80 g/mol |
Exact Mass | 764.28915006 g/mol |
Topological Polar Surface Area (TPSA) | 243.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
![2D Structure of [4,15-Diacetyloxy-14-hydroxy-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 [4,15-Diacetyloxy-14-hydroxy-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/2023/11/259ed5e0-8552-11ee-b42f-c3866f21bc8c.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 | 99.14% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.51% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.31% | 94.80% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.52% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 94.56% | 90.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.60% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.34% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.24% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.23% | 96.00% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.40% | 90.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.34% | 83.82% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.97% | 95.83% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.42% | 97.79% |
CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.93% | 91.43% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.89% | 95.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 82.84% | 91.49% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.77% | 92.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.52% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.41% | 94.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.31% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.08% | 94.45% |
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 | 14733731 |
LOTUS | LTS0128359 |
wikiData | Q105189191 |