Marlignan K
| Internal ID | bfb3c92f-ffe0-4f8b-ba05-34c7f764674e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (9S,10S)-4,14,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,10-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-11-7-12-8-14(23)19(27-4)18(24)16(12)17-13(10-22(11,2)25)9-15(26-3)20(28-5)21(17)29-6/h8-9,11,23-25H,7,10H2,1-6H3/t11-,22-/m0/s1 |
| InChI Key | TZFVHJQZGJSADS-SAHAZLINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL1095178 |
| (6S,7S)-2,10,11,12-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-1,3,7-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.8756 | 87.56% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5244 | 52.44% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6486 | 64.86% |
| P-glycoprotein inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein substrate | - | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.6082 | 60.82% |
| CYP2C9 substrate | + | 0.6220 | 62.20% |
| CYP2D6 substrate | + | 0.4419 | 44.19% |
| CYP3A4 inhibition | - | 0.5584 | 55.84% |
| CYP2C9 inhibition | - | 0.8326 | 83.26% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.7901 | 79.01% |
| CYP1A2 inhibition | + | 0.7608 | 76.08% |
| CYP2C8 inhibition | + | 0.5737 | 57.37% |
| CYP inhibitory promiscuity | - | 0.8551 | 85.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5803 | 58.03% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.5217 | 52.17% |
| Skin irritation | - | 0.6924 | 69.24% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.7291 | 72.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7310 | 73.10% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7572 | 75.72% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8750 | 87.50% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | + | 0.8633 | 86.33% |
| Androgen receptor binding | - | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.7724 | 77.24% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | + | 0.6273 | 62.73% |
| PPAR gamma | + | 0.8295 | 82.95% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6451 | 64.51% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 99.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.68% | 96.76% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.50% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.73% | 92.94% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.46% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.19% | 85.14% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.47% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.27% | 94.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.86% | 91.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.20% | 91.03% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.38% | 94.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.99% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.67% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.67% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.99% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.99% | 88.48% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 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.
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| There are no matching plants. |
| PubChem | 46832526 |
| LOTUS | LTS0012889 |
| wikiData | Q105268125 |