[1-(3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate
Internal ID | 3a71eb71-7b6b-44ea-94cd-b8984ce19a2b |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)OC(C=O)C(C8C(COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(C(OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C(C(=C3)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
SMILES (Isomeric) | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)OC(C=O)C(C8C(COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(C(OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C(C(=C3)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
InChI | InChI=1S/C102H72O66/c103-16-52(88(166-91(142)22-1-34(106)61(121)35(107)2-22)85-46(118)19-154-94(145)25-7-40(112)64(124)73(133)55(25)56-26(97(148)163-85)8-41(113)65(125)74(56)134)160-100(151)32-11-44(116)68(128)80(140)83(32)158-50-14-29-59(77(137)71(50)131)60-30-15-51(72(132)78(60)138)159-84-33(12-45(117)69(129)81(84)141)102(153)161-53(17-104)89(167-92(143)23-3-36(108)62(122)37(109)4-23)86-47(119)20-155-95(146)28-13-49(70(130)76(136)58(28)57-27(98(149)164-86)9-42(114)66(126)75(57)135)157-82-31(10-43(115)67(127)79(82)139)101(152)162-54(18-105)90(87(165-99(30)150)48(120)21-156-96(29)147)168-93(144)24-5-38(110)63(123)39(111)6-24/h1-18,46-48,52-54,85-90,106-141H,19-21H2 |
InChI Key | BJKKYEKHHYWTQZ-UHFFFAOYSA-N |
Popularity | 5 references in papers |
Molecular Formula | C102H72O66 |
Molecular Weight | 2353.60 g/mol |
Exact Mass | 2353.2311220 g/mol |
Topological Polar Surface Area (TPSA) | 1120.00 Ų |
XlogP | 2.70 |
Oenothein A |
![2D Structure of [1-(3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate 2D Structure of [1-(3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7a099cc0-866d-11ee-a950-4b4c9999b468.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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.66% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.62% | 83.57% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.60% | 95.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.18% | 83.00% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.70% | 93.40% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.25% | 97.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.75% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.58% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.48% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.27% | 99.15% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.97% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.65% | 98.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.52% | 99.17% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.33% | 89.34% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.19% | 94.00% |
CHEMBL2535 | P11166 | Glucose transporter | 89.85% | 98.75% |
CHEMBL4208 | P20618 | Proteasome component C5 | 89.39% | 90.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.10% | 91.19% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.64% | 92.98% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.46% | 95.78% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.02% | 83.82% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.77% | 80.78% |
CHEMBL3891 | P07384 | Calpain 1 | 85.88% | 93.04% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.62% | 97.53% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.85% | 96.09% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 84.81% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
CHEMBL3194 | P02766 | Transthyretin | 83.22% | 90.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.01% | 92.62% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.98% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.34% | 97.31% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
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.
Epilobium capense |
Oenothera laciniata |
Oenothera tetraptera |
PubChem | 16129729 |
LOTUS | LTS0098514 |
wikiData | Q105100769 |