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Amurensin K

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 df7f8e54-dbeb-4ce0-bf2a-323027743cac
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILES (Canonical) C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C8=CC9=C(O8)C(=CC1=C9C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C8=CC9=C(O8)C(=CC1=C9[C@@H]([C@H](O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O
InChI InChI=1S/C56H40O13/c57-30-8-1-25(2-9-30)47-49(38-20-36(63)22-45-51(38)53(39-19-35(62)21-42(65)50(39)47)55(68-45)27-5-12-32(59)13-6-27)37-17-28(7-14-41(37)64)44-23-40-52-46(24-43(66)56(40)67-44)69-54(26-3-10-31(58)11-4-26)48(52)29-15-33(60)18-34(61)16-29/h1-24,47-49,53-55,57-66H/t47-,48+,49+,53+,54-,55-/m1/s1
InChI Key KYCWATKXJOSHQR-KPXHRNBCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H40O13
Molecular Weight 920.90 g/mol
Exact Mass 920.24689133 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 9.60

Synonyms

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37E366SR4Q
388121-56-0
Rel-(+)-(1R,6S,7R,11bR)-6-(5-((7R,8R)-8-(3,5-dihydroxyphenyl)-7,8-dihydro-4-hydroxy-7-(4-hydroxyphenyl)benzo(1,2-b:4,3-b)difuran-2-yl)-2-hydroxyphenyl)-1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)benzo(6,7)cyclohepta(1,2,3-cd)benzofuran-4,8,10-triol
(1S,6R,7S,11bS)-6-(5-((7S,8S)-8-(3,5-Dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrobenzo(1,2-b:4,3-b')difuran-2-yl)-2-hydroxyphenyl)-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydrobenzo(6,7)cyclohepta(1,2,3-cd)(1)benzofuran-4,8,10-triol
(1S,6R,7S,11bS)-6-{5-[(7S,8S)-8-(3,5-Dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrobenzo[1,2-b:4,3-b']difuran-2-yl]-2-hydroxyphenyl}-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydrobenzo[6,7]cyclohepta[1,2,3-cd][1]benzofuran-4,8,10-triol
UNII-37E366SR4Q
DTXSID801045300
Q4748993
BENZO(6,7)CYCLOHEPTA(1,2,3-CD)BENZOFURAN-4,8,10-TRIOL, 6-(5-((7R,8R)-8-(3,5-DIHYDROXYPHENYL)-7,8-DIHYDRO-4-HYDROXY-7-(4-HYDROXYPHENYL)BENZO(1,2-B:4,3-B)DIFURAN-2-YL)-2-HYDROXYPHENYL)-1,6,7,11B-TETRAHYDRO-1,7-BIS(4-HYDROXYPHENYL)-, (1R,6S,7R,11BR)-REL-(+)-

2D Structure

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2D Structure of Amurensin K

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.91% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 96.18% 98.35%
CHEMBL1951 P21397 Monoamine oxidase A 94.62% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.05% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.30% 97.33%
CHEMBL2581 P07339 Cathepsin D 89.83% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.17% 95.78%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 87.36% 96.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.17% 93.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.29% 91.71%
CHEMBL3438 Q05513 Protein kinase C zeta 85.23% 88.48%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.19% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.70% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.05% 83.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.81% 95.56%
CHEMBL4530 P00488 Coagulation factor XIII 82.57% 96.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.45% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.35% 99.17%
CHEMBL3194 P02766 Transthyretin 82.34% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.26% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.59% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.64% 92.94%

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.
Vitis amurensis

Cross-Links

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PubChem 16131909
LOTUS LTS0215990
wikiData Q4748993