[3',4',6,11,12,16,17,26-Octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-yl] 3,4,5-trihydroxybenzoate
Internal ID | b99ed796-9a55-4071-becb-e9c4a45d3dc2 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [3',4',6,11,12,16,17,26-octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(C2(O1)C3C45CC(O2)(C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C(C(OC8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1C(C(C2(O1)C3C45CC(O2)(C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C(C(OC8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C32H30O23/c33-4-13-18-17(40)20(25(49-13)52-23(42)7-1-9(34)15(38)10(35)2-7)50-24(43)8-3-11(36)16(39)19-14(8)21-28(27(44)51-18)6-29(45)32(47,31(21,46)53-19)54-26(28)30(55-29)22(41)12(37)5-48-30/h1-3,12-13,17-18,20-22,25-26,33-41,45-47H,4-6H2 |
InChI Key | FAUJRRCLMCLOFB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H30O23 |
Molecular Weight | 782.60 g/mol |
Exact Mass | 782.11778720 g/mol |
Topological Polar Surface Area (TPSA) | 368.00 Ų |
XlogP | -4.80 |
There are no found synonyms. |
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 | 99.79% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.25% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.23% | 92.94% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.33% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.23% | 96.61% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.02% | 83.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.72% | 91.19% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.96% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.74% | 97.28% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.10% | 92.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.83% | 91.24% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.29% | 97.21% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.77% | 97.79% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.21% | 99.15% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.12% | 91.07% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.04% | 97.36% |
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 emblica |
PubChem | 163022526 |
LOTUS | LTS0162835 |
wikiData | Q104992435 |