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[(10R,11S,13R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

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 0b6938c9-4a4b-40aa-976f-ee60e993c40c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,13R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)OC5C(C(C6C(O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2[C@H]([C@@H]([C@@H](C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5[C@H]([C@H]6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(14-112-69(106)20-9-32(83)48(92)53(97)40(20)42-22(71(108)117-59)11-34(85)50(94)55(42)99)115-74(111)63(61)121-73(110)24-13-36(87)52(96)57(101)58(24)114-37-8-19(7-31(82)47(37)91)68(105)123-75-64(122-67(104)18-5-29(80)46(90)30(81)6-18)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-70(107)21-10-33(84)49(93)54(98)41(21)43-23(72(109)118-60)12-35(86)51(95)56(43)100/h1-13,38-39,59-64,74-101,111H,14-15H2/t38?,39?,59-,60-,61+,62+,63?,64+,74-,75?/m1/s1
InChI Key FJDUJQOYRAWLJI-HXJXVOMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H54O48
Molecular Weight 1723.20 g/mol
Exact Mass 1722.1784534 g/mol
Topological Polar Surface Area (TPSA) 811.00 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11S,13R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

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 98.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.13% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.25% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.08% 95.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.51% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.36% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL3194 P02766 Transthyretin 89.89% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.61% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.60% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.34% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.96% 96.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.72% 83.57%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.41% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.60% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.90% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.89% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.55% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.27% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.89% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.81% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.51% 96.95%
CHEMBL4530 P00488 Coagulation factor XIII 81.47% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.38% 89.34%
CHEMBL2535 P11166 Glucose transporter 81.11% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.65% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.13% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 162817059
LOTUS LTS0207234
wikiData Q104996003