Marlignan J
| Internal ID | b74c2560-5fd1-4505-b5cc-875416b0c1b3 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (8R,9S,10S)-8-ethoxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene |
| SMILES (Canonical) | CCOC1C(C(CC2=CC(=C(C(=C2C3=C(C(=C(C=C13)OC)OC)OC)OC)OC)OC)C)C |
| SMILES (Isomeric) | CCO[C@@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C(=C(C=C13)OC)OC)OC)OC)OC)OC)C)C |
| InChI | InChI=1S/C26H36O7/c1-10-33-22-15(3)14(2)11-16-12-18(27-4)23(29-6)25(31-8)20(16)21-17(22)13-19(28-5)24(30-7)26(21)32-9/h12-15,22H,10-11H2,1-9H3/t14-,15-,22+/m0/s1 |
| InChI Key | WGJKOWMPHNOEGP-AYSMAOOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O7 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEMBL1094876 |
| ethoxy-hexamethoxy-dimethyl-[?] |
| (5R,6S,7S)-5-Ethoxy-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9082 | 90.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5898 | 58.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9652 | 96.52% |
| P-glycoprotein inhibitior | + | 0.7619 | 76.19% |
| P-glycoprotein substrate | - | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.5885 | 58.85% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4931 | 49.31% |
| CYP3A4 inhibition | - | 0.7469 | 74.69% |
| CYP2C9 inhibition | - | 0.5321 | 53.21% |
| CYP2C19 inhibition | - | 0.5636 | 56.36% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | + | 0.9012 | 90.12% |
| CYP2C8 inhibition | + | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | + | 0.7247 | 72.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5362 | 53.62% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8266 | 82.66% |
| Skin irritation | - | 0.8287 | 82.87% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8213 | 82.13% |
| Micronuclear | - | 0.7082 | 70.82% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7550 | 75.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5159 | 51.59% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | III | 0.6190 | 61.90% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.5801 | 58.01% |
| Thyroid receptor binding | + | 0.8035 | 80.35% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | - | 0.5285 | 52.85% |
| PPAR gamma | + | 0.7326 | 73.26% |
| Honey bee toxicity | - | 0.7878 | 78.78% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.08% | 96.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 89.68% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.41% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.19% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.10% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.30% | 95.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.41% | 97.25% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.19% | 96.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.82% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.59% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.34% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.01% | 92.62% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 81.81% | 89.32% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.99% | 93.99% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.92% | 92.68% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.84% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46832525 |
| LOTUS | LTS0234012 |
| wikiData | Q105304558 |