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[(10R,11S,12R,13S,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] 5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]-2,3,4-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 195c96ca-6645-4381-8596-a63d1e016bc4
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13S,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] 5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]-2,3,4-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)OC6=C(C(=C(C(=C6)C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC7O)OC(=O)C2=CC(=C(C(=C2)O)O)O)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]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)OC6=C(C(=C(C(=C6)C(=O)O[C@@H]7[C@H]([C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)O[C@@H]7O)OC(=O)C2=CC(=C(C(=C2)O)O)O)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/C68H48O44/c69-20-1-12(2-21(70)38(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)39(78)46(85)31(13)33-15(62(95)107-53)5-24(73)41(80)48(33)87)105-67(100)57(55)112-66(99)19-9-28(45(84)52(91)37(19)76)104-27-8-18-36(51(90)44(27)83)35-17(7-26(75)43(82)50(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)40(79)47(86)32(14)34-16(63(96)108-54)6-25(74)42(81)49(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2/t29-,30-,53-,54-,55+,56+,57-,58-,67+,68-/m1/s1
InChI Key HTTUWLIGHWGDPI-ZLHQAKSLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C68H48O44
Molecular Weight 1569.10 g/mol
Exact Mass 1568.1518448 g/mol
Topological Polar Surface Area (TPSA) 744.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11S,12R,13S,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] 5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]-2,3,4-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 98.67% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.37% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.94% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.92% 86.33%
CHEMBL3194 P02766 Transthyretin 92.19% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.85% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.57% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.67% 97.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.44% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.92% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.43% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.25% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.06% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.94% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.52% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.02% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.91% 96.95%
CHEMBL4208 P20618 Proteasome component C5 83.54% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.52% 91.19%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 83.19% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.84% 89.63%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.63% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.14% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.64% 98.95%
CHEMBL4530 P00488 Coagulation factor XIII 81.50% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.35% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.90% 83.57%

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.
Camellia japonica

Cross-Links

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PubChem 163191854
LOTUS LTS0085783
wikiData Q105033605