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[(10R,11S,12R,13R,15R)-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-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-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 6fadd192-87df-414d-9a0c-45518180c28f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13R,15R)-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-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC6OC(=O)C2=CC(=C(C(=C2)O5)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)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) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)O[C@@H]6[C@H]([C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O[C@H]6OC(=O)C2=CC(=C(C(=C2)O5)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)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
InChI InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36(13-111-68(104)18-7-29(81)45(89)51(95)38(18)40-20(70(106)117-59)9-31(83)47(91)53(40)97)115-74(110)63(61)121-72(108)22-11-33(85)49(93)55(99)57(22)114-35-12-23-58(56(100)50(35)94)113-34-6-17(5-28(80)44(34)88)67(103)123-75-64(122-73(23)109)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-69(105)19-8-30(82)46(90)52(96)39(19)41-21(71(107)118-60)10-32(84)48(92)54(41)98/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1
InChI Key GQQRKZYNJRNUDV-YHDRLSMHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C75H52O48
Molecular Weight 1721.20 g/mol
Exact Mass 1720.1628034 g/mol
Topological Polar Surface Area (TPSA) 800.00 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,12R,13R,15R)-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-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-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
CHEMBL1951 P21397 Monoamine oxidase A 99.64% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.60% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.33% 83.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.53% 93.40%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.94% 97.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.77% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.98% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.58% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.02% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.85% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.98% 99.15%
CHEMBL3194 P02766 Transthyretin 87.66% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.92% 94.42%
CHEMBL2581 P07339 Cathepsin D 85.54% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.93% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.92% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.23% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.47% 96.95%
CHEMBL4530 P00488 Coagulation factor XIII 83.00% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.56% 97.31%
CHEMBL340 P08684 Cytochrome P450 3A4 82.48% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.49% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.36% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 80.07% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.04% 100.00%

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.
Tamarix senegalensis

Cross-Links

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PubChem 46886886
NPASS NPC469652
ChEMBL CHEMBL1096303
LOTUS LTS0156955
wikiData Q105015537