45-(3,4-Dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone
Internal ID | 981df0c2-6c53-4e92-b2c2-933a207a065d |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Complex tannins |
IUPAC Name | 45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone |
SMILES (Canonical) | C1C(C(OC2=C1C(=CC3=C2C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
SMILES (Isomeric) | C1C(C(OC2=C1C(=CC3=C2C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
InChI | InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2 |
InChI Key | GCVPUYDXNUQSNY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H36O30 |
Molecular Weight | 1176.90 g/mol |
Exact Mass | 1176.12913973 g/mol |
Topological Polar Surface Area (TPSA) | 511.00 Ų |
XlogP | 1.90 |
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 | 99.91% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.71% | 91.49% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.55% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 95.13% | 98.95% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 94.96% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.83% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.32% | 93.40% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.07% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.63% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
CHEMBL3194 | P02766 | Transthyretin | 84.15% | 90.71% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.14% | 85.11% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.39% | 93.03% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 82.67% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.06% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.29% | 94.73% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.26% | 91.38% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.15% | 92.88% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.01% | 97.05% |
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.
Psidium guajava |
Quercus suber |
PubChem | 16132762 |
LOTUS | LTS0027123 |
wikiData | Q105006508 |