(14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
| Internal ID | 313b6c22-84b3-4afc-ac09-c5a6336a22df |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| 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)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)O |
| InChI | InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28+,29+,30-/m1/s1 |
| InChI Key | CHBITXAMNKHJCR-ULDDGNQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H24O22 |
| Molecular Weight | 784.50 g/mol |
| Exact Mass | 784.07592239 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b42b35a0-86bb-11ee-b0d8-b51896154a97.jpg "2D Structure of (14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7620 | 76.20% |
| Caco-2 | - | 0.8990 | 89.90% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5827 | 58.27% |
| OATP2B1 inhibitior | + | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.7872 | 78.72% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8168 | 81.68% |
| P-glycoprotein inhibitior | + | 0.6811 | 68.11% |
| P-glycoprotein substrate | - | 0.7642 | 76.42% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| 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 | - | 0.7902 | 79.02% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7217 | 72.17% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8524 | 85.24% |
| Skin irritation | - | 0.7421 | 74.21% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7821 | 78.21% |
| Micronuclear | + | 0.8133 | 81.33% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.8672 | 86.72% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6509 | 65.09% |
| Acute Oral Toxicity (c) | III | 0.3775 | 37.75% |
| Estrogen receptor binding | + | 0.7882 | 78.82% |
| Androgen receptor binding | + | 0.7032 | 70.32% |
| Thyroid receptor binding | - | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.5445 | 54.45% |
| Aromatase binding | - | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6762 | 67.62% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8604 | 86.04% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL244 | P00742 | Coagulation factor X |
450 nM 280 nM |
Ki IC50 |
via Super-PRED
via Super-PRED |
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 | 95.34% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.88% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.67% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.54% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.06% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.66% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.57% | 90.00% |
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.
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| There are no matching plants. |
| PubChem | 162920120 |
| LOTUS | LTS0142212 |
| wikiData | Q104958586 |