Marlignan D
| Internal ID | 8f809e18-c116-48b8-bc2c-1cd7161136fe |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,8,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-10-7-12-8-14(23)19(26-3)21(28-5)16(12)17-13(18(25)11(10)2)9-15(24)20(27-4)22(17)29-6/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m0/s1 |
| InChI Key | FQZMTUCBAKMGJM-LDLUMPKVSA-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 | 3.50 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL1096148 |
| (5R,6S,7S)-1,2,11,12-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,5,10-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.7195 | 71.95% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6045 | 60.45% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6164 | 61.64% |
| P-glycoprotein inhibitior | - | 0.6290 | 62.90% |
| P-glycoprotein substrate | - | 0.8267 | 82.67% |
| CYP3A4 substrate | + | 0.5214 | 52.14% |
| CYP2C9 substrate | + | 0.6220 | 62.20% |
| CYP2D6 substrate | + | 0.5315 | 53.15% |
| CYP3A4 inhibition | - | 0.7884 | 78.84% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.5611 | 56.11% |
| CYP2D6 inhibition | - | 0.6045 | 60.45% |
| CYP1A2 inhibition | + | 0.9317 | 93.17% |
| CYP2C8 inhibition | - | 0.6952 | 69.52% |
| CYP inhibitory promiscuity | - | 0.5219 | 52.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5410 | 54.10% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.7509 | 75.09% |
| Skin irritation | - | 0.6720 | 67.20% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3778 | 37.78% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9230 | 92.30% |
| Acute Oral Toxicity (c) | III | 0.5476 | 54.76% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.5465 | 54.65% |
| Thyroid receptor binding | + | 0.7516 | 75.16% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | + | 0.5434 | 54.34% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 97.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.58% | 91.79% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.66% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.02% | 85.14% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.83% | 91.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.01% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.31% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.13% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.12% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.08% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46832248 |
| LOTUS | LTS0200803 |
| wikiData | Q105000021 |