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Oenothein A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4b0753a8-fc90-4608-a7bf-27cd31f35f7e
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,2R)-1-[(10R,11R)-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-[[(11R,12S,13R,14R,37R,38S,39R,56R)-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) C1[C@H]([C@@H]2[C@@H]([C@@H](OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)O[C@H]([C@@H](COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H](C=O)[C@H]([C@H]8[C@@H](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@@H]([C@@H](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/t46-,47-,48-,52+,53+,54+,85-,86-,87-,88-,89-,90-/m1/s1
InChI Key BJKKYEKHHYWTQZ-BHGGTIJZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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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

Synonyms

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[(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 2-[diformyl-heptadecahydroxy-hexaoxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-3,4,5-trihydroxy-benzoate

2D Structure

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2D Structure of Oenothein A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Epilobium capense
Oenothera laciniata
Oenothera tetraptera

Cross-Links

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PubChem 16130421
LOTUS LTS0247422
wikiData Q104403599