[(2R,24R,29R)-7,8,9,12,13,14,17,18,19,29-decahydroxy-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-24-yl]methyl 2-[4-[6-[[(2R,19R,20S)-14-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-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-20-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxy-6-methoxycarbonylphenyl]-3,4,5-trihydroxybenzoate
| Internal ID | d72903a0-08b4-41c5-b362-b4baa6d917f2 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2R,24R,29R)-7,8,9,12,13,14,17,18,19,29-decahydroxy-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-24-yl]methyl 2-[4-[6-[[(2R,19R,20S)-14-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-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-20-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxy-6-methoxycarbonylphenyl]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | COC(=O)C1=CC(=C(C(=C1C2=C(C(=C(C=C2C(=O)OCC3CC4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C(=C7C(=O)O4)C8=C(C(=C(C=C8C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)OC1C2C(C3C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)OC1=C(C(=C(C=C1C(=O)OC1C(C2C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CC(=C(C(=C1C2=C(C(=C(C=C2C(=O)OC[C@H]3CC4[C@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C(=C7C(=O)O4)C8=C(C(=C(C=C8C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O[C@H]1[C@H]2[C@@H](C3C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)OC1=C(C(=C(C=C1C(=O)O[C@H]1[C@H]([C@H]2C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C117H80O74/c1-174-103(160)28-14-43(73(139)82(148)54(28)50-21(5-34(120)66(132)77(50)143)104(161)175-16-20-4-45-95-88(154)62-61(115(172)184-95)59(86(152)90(156)87(62)153)58-60(114(171)181-45)57(84(150)89(155)85(58)151)56-27(107(164)178-20)11-40(126)70(136)81(56)147)179-94-31(13-42(128)72(138)92(94)158)113(170)191-117-101-99(97-47(183-117)18-177-106(163)23-7-36(122)65(131)76(142)49(23)52-25(109(166)186-97)9-38(124)68(134)79(52)145)188-110(167)26-10-39(125)69(135)80(146)53(26)55-29(111(168)190-101)15-44(74(140)83(55)149)180-93-30(12-41(127)71(137)91(93)157)112(169)189-100-98(187-102(159)19-2-32(118)63(129)33(119)3-19)96-46(182-116(100)173)17-176-105(162)22-6-35(121)64(130)75(141)48(22)51-24(108(165)185-96)8-37(123)67(133)78(51)144/h2-3,5-15,20,45-47,88,95-101,116-158,173H,4,16-18H2,1H3/t20-,45?,46?,47?,88-,95+,96-,97?,98+,99-,100+,101-,116?,117+/m1/s1 |
| InChI Key | VOXMYMMDBCPTFA-ABMRRVTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C117H80O74 |
| Molecular Weight | 2669.80 g/mol |
| Exact Mass | 2669.2530392 g/mol |
| Topological Polar Surface Area (TPSA) | 1250.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2R,24R,29R)-7,8,9,12,13,14,17,18,19,29-decahydroxy-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-24-yl]methyl 2-[4-[6-[[(2R,19R,20S)-14-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-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-20-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxy-6-methoxycarbonylphenyl]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6b9591e0-8562-11ee-9118-95d043a9fc03.jpg "2D Structure of [(2R,24R,29R)-7,8,9,12,13,14,17,18,19,29-decahydroxy-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-24-yl]methyl 2-[4-[6-[[(2R,19R,20S)-14-[6-[[(10R,11S,12S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-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-20-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxy-6-methoxycarbonylphenyl]-3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.71% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.62% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.20% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 98.10% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.67% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.54% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.44% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.96% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.97% | 96.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.01% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.06% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.50% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.24% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.80% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.99% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.62% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.52% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.28% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.90% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.48% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.81% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.59% | 97.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.98% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.80% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.08% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.02% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Pyracantha angustifolia |
| Quercus suber |
| PubChem | 163051649 |
| LOTUS | LTS0091001 |
| wikiData | Q105188692 |