Gerronemin D
| Internal ID | c01170e9-bdbe-420f-bb93-118dac6d0ad7 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3-[(Z)-14-(2,3-dihydroxyphenyl)tetradec-8-enyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O4/c27-23-19-13-17-21(25(23)29)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-18-14-20-24(28)26(22)30/h1,3,13-14,17-20,27-30H,2,4-12,15-16H2/b3-1- |
| InChI Key | NAKZWEKDEOZWPV-IWQZZHSRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| 3,3'-(6Z)-tetradec-6-ene-1,14-diyldibenzene-1,2-diol |
| 1,2-benzenediol, 3,3'-[(6Z)-6-tetradecene-1,14-diyl]bis- |
| 1,2-dihydroxy-3-[14-(2,3-dihydroxyphenyl)-(Z)-tetradec-6-enyl]benzene |
| InChI=1/C26H36O4/c27-23-19-13-17-21(25(23)29)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-18-14-20-24(28)26(22)30/h1,3,13-14,17-20,27-30H,2,4-12,15-16H2/b3-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9291 | 92.91% |
| Caco-2 | - | 0.7848 | 78.48% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8877 | 88.77% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6225 | 62.25% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | - | 0.8863 | 88.63% |
| CYP3A4 substrate | - | 0.5828 | 58.28% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | + | 0.3558 | 35.58% |
| CYP3A4 inhibition | - | 0.6423 | 64.23% |
| CYP2C9 inhibition | + | 0.5894 | 58.94% |
| CYP2C19 inhibition | + | 0.5395 | 53.95% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | + | 0.6027 | 60.27% |
| CYP2C8 inhibition | - | 0.6542 | 65.42% |
| CYP inhibitory promiscuity | - | 0.5350 | 53.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.5977 | 59.77% |
| Eye corrosion | - | 0.9640 | 96.40% |
| Eye irritation | - | 0.6372 | 63.72% |
| Skin irritation | - | 0.6441 | 64.41% |
| Skin corrosion | - | 0.8818 | 88.18% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7851 | 78.51% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | + | 0.6291 | 62.91% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8726 | 87.26% |
| Acute Oral Toxicity (c) | III | 0.7693 | 76.93% |
| Estrogen receptor binding | + | 0.8671 | 86.71% |
| Androgen receptor binding | + | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | + | 0.6429 | 64.29% |
| Aromatase binding | + | 0.6673 | 66.73% |
| PPAR gamma | + | 0.7892 | 78.92% |
| Honey bee toxicity | - | 0.9717 | 97.17% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6162 | 61.62% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.80% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.81% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.40% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.14% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.34% | 96.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.87% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.74% | 98.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.84% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.31% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.16% | 97.00% |
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 | 643728 |
| LOTUS | LTS0241380 |
| wikiData | Q77564574 |