[15-Acetyloxy-4,14-dihydroxy-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 | 97cfbe41-ff1a-4b56-9316-d9b538f7f50d |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [15-acetyloxy-4,14-dihydroxy-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)OC1C(C2C3(C(CCC(C3=O)O)CC4C2(C(C1(C)O)CC(O4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC(=O)C6=CC7=C(C=C6)OCO7 |
SMILES (Isomeric) | CC(=O)OC1C(C2C3(C(CCC(C3=O)O)CC4C2(C(C1(C)O)CC(O4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC(=O)C6=CC7=C(C=C6)OCO7 |
InChI | InChI=1S/C35H46O16/c1-14(37)47-30-27(51-31(43)15-5-8-18-19(9-15)46-13-45-18)28-33(2)16(6-7-17(38)29(33)42)10-22-34(28,3)21(35(30,4)44)11-23(49-22)50-32-26(41)25(40)24(39)20(12-36)48-32/h5,8-9,16-17,20-28,30,32,36,38-41,44H,6-7,10-13H2,1-4H3 |
InChI Key | OWMQOHYLQGALRH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H46O16 |
Molecular Weight | 722.70 g/mol |
Exact Mass | 722.27858538 g/mol |
Topological Polar Surface Area (TPSA) | 237.00 Ų |
XlogP | 0.50 |
There are no found synonyms. |
![2D Structure of [15-Acetyloxy-4,14-dihydroxy-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 [15-Acetyloxy-4,14-dihydroxy-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/2023/11/0a2c2c70-85ca-11ee-b230-37df150e0e0f.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 | 99.06% | 96.77% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.11% | 97.09% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.87% | 94.80% |
CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.00% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 94.75% | 90.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.91% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.18% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.15% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.56% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.49% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.97% | 92.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.33% | 90.24% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.79% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.83% | 92.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.35% | 95.83% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.49% | 91.43% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.29% | 96.21% |
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 | 162960108 |
LOTUS | LTS0153893 |
wikiData | Q105202135 |