(1R,2S,10S,22R,25S)-6-[[(10R,11R)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxy]-22-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-7,12,15,16,17-pentahydroxy-11,20,24-trioxo-9,21,23-trioxahexacyclo[11.9.3.02,10.03,8.010,25.014,19]pentacosa-3(8),4,6,12,14,16,18-heptaene-4-carboxylic acid
| Internal ID | a10f4d54-54da-4f9e-8f8a-bd818aaf168a |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1R,2S,10S,22R,25S)-6-[[(10R,11R)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxy]-22-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-7,12,15,16,17-pentahydroxy-11,20,24-trioxo-9,21,23-trioxahexacyclo[11.9.3.02,10.03,8.010,25.014,19]pentacosa-3(8),4,6,12,14,16,18-heptaene-4-carboxylic acid |
| SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC8=C(C9=C(C1C2C(OC(=O)C3=CC(=C(C(=C3C3=C(C(=O)C1(C3C(=O)O2)O9)O)O)O)O)C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)C(=C8)C(=O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC8=C(C9=C([C@H]1[C@@H]2[C@@H](OC(=O)C3=CC(=C(C(=C3C3=C(C(=O)[C@]1([C@H]3C(=O)O2)O9)O)O)O)O)[C@H]1[C@@H](COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)C(=C8)C(=O)O)O |
| InChI | InChI=1S/C81H52O50/c82-20-1-12(2-21(83)44(20)90)72(112)124-30-11-122-74(114)15-4-23(85)46(92)53(99)32(15)34-17(6-25(87)48(94)55(34)101)76(116)126-64(30)68-66-42-37-13(71(110)111)9-28(51(97)65(37)131-81(42)43(80(120)127-66)40(61(107)70(81)109)36-19(78(118)129-68)8-27(89)50(96)57(36)103)123-29-10-121-73(113)14-3-22(84)45(91)52(98)31(14)33-16(5-24(86)47(93)54(33)100)75(115)125-63(29)69-67-60(106)41-39(79(119)128-67)38(58(104)62(108)59(41)105)35-18(77(117)130-69)7-26(88)49(95)56(35)102/h1-9,29-30,42-43,60,63-64,66-69,82-108H,10-11H2,(H,110,111)/t29-,30-,42+,43-,60-,63-,64-,66-,67-,68+,69+,81+/m1/s1 |
| InChI Key | MURVYXJZJMPPLZ-ZPATYFOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C81H52O50 |
| Molecular Weight | 1825.20 g/mol |
| Exact Mass | 1824.1526326 g/mol |
| Topological Polar Surface Area (TPSA) | 856.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1R,2S,10S,22R,25S)-6-[[(10R,11R)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxy]-22-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-7,12,15,16,17-pentahydroxy-11,20,24-trioxo-9,21,23-trioxahexacyclo[11.9.3.02,10.03,8.010,25.014,19]pentacosa-3(8),4,6,12,14,16,18-heptaene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a5078820-86d4-11ee-bf61-d342bd0190fb.jpg "2D Structure of (1R,2S,10S,22R,25S)-6-[[(10R,11R)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxy]-22-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-7,12,15,16,17-pentahydroxy-11,20,24-trioxo-9,21,23-trioxahexacyclo[11.9.3.02,10.03,8.010,25.014,19]pentacosa-3(8),4,6,12,14,16,18-heptaene-4-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.48% | 96.38% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 92.83% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.51% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.40% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.23% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.99% | 94.42% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.73% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.30% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.91% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.62% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.44% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.76% | 91.49% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.09% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.93% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.85% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.37% | 92.98% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.31% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.53% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.07% | 95.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.52% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.32% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 81.00% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.90% | 96.00% |
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.
| Rhoiptelea chiliantha |
| PubChem | 163192180 |
| LOTUS | LTS0081317 |
| wikiData | Q105172685 |