(10R,11R)-10-[(14S,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]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone
| Internal ID | 1d2a9887-bbbd-44ad-8372-e7385cd8bb6d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (10R,11R)-10-[(14S,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]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone |
| SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@@H]8[C@H]9[C@@H](C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1 |
| InChI Key | FESAEKUFXJFTFG-SMFQJOPGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H28O30 |
| Molecular Weight | 1084.70 g/mol |
| Exact Mass | 1084.06653947 g/mol |
| Topological Polar Surface Area (TPSA) | 522.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (10R,11R)-10-[(14S,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]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone](https://plantaedb.com/storage/docs/compounds/2023/07/bf9d3ec0-25fd-11ee-b631-d14b333e0dfa.jpg "2D Structure of (10R,11R)-10-[(14S,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]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7620 | 76.20% |
| Caco-2 | - | 0.8784 | 87.84% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5827 | 58.27% |
| OATP2B1 inhibitior | - | 0.7064 | 70.64% |
| OATP1B1 inhibitior | + | 0.7925 | 79.25% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6754 | 67.54% |
| P-glycoprotein inhibitior | + | 0.7197 | 71.97% |
| P-glycoprotein substrate | - | 0.5645 | 56.45% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.9278 | 92.78% |
| CYP2C19 inhibition | - | 0.9666 | 96.66% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9406 | 94.06% |
| CYP2C8 inhibition | + | 0.4470 | 44.70% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7217 | 72.17% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.7421 | 74.21% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | + | 0.6636 | 66.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7949 | 79.49% |
| Micronuclear | + | 0.8133 | 81.33% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8672 | 86.72% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8438 | 84.38% |
| Acute Oral Toxicity (c) | III | 0.3775 | 37.75% |
| Estrogen receptor binding | + | 0.7906 | 79.06% |
| Androgen receptor binding | + | 0.7315 | 73.15% |
| Thyroid receptor binding | + | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.5658 | 56.58% |
| Aromatase binding | + | 0.5376 | 53.76% |
| PPAR gamma | + | 0.7116 | 71.16% |
| Honey bee toxicity | - | 0.7364 | 73.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8604 | 86.04% |
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 | 98.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.48% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.25% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.48% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.75% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.19% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.74% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.38% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.33% | 89.34% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.62% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.55% | 85.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.97% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.00% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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