1,2-Benzenediol, 4-methoxy-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-
| Internal ID | 4d75fefc-44fd-4ceb-8e4b-ef496a8ca22b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-methoxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-26(30-6)19-18-25(28)27(24)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ |
| InChI Key | JGFQHGDOQGIOND-MLAGYPMBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H40O3 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 126398-83-2 |
| RefChem:71670 |
| CHEMBL485670 |
| DTXSID301121179 |
| 4-Methoxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,2-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.5063 | 50.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8570 | 85.70% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | - | 0.8691 | 86.91% |
| CYP3A4 substrate | - | 0.5415 | 54.15% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3868 | 38.68% |
| CYP3A4 inhibition | - | 0.5770 | 57.70% |
| CYP2C9 inhibition | + | 0.5955 | 59.55% |
| CYP2C19 inhibition | + | 0.6556 | 65.56% |
| CYP2D6 inhibition | - | 0.7908 | 79.08% |
| CYP1A2 inhibition | + | 0.7286 | 72.86% |
| CYP2C8 inhibition | - | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | - | 0.5792 | 57.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8286 | 82.86% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.8670 | 86.70% |
| Skin irritation | - | 0.6980 | 69.80% |
| Skin corrosion | - | 0.8967 | 89.67% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4944 | 49.44% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7406 | 74.06% |
| Acute Oral Toxicity (c) | III | 0.6448 | 64.48% |
| Estrogen receptor binding | + | 0.6461 | 64.61% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.6592 | 65.92% |
| Glucocorticoid receptor binding | + | 0.5711 | 57.11% |
| Aromatase binding | + | 0.5334 | 53.34% |
| PPAR gamma | + | 0.7680 | 76.80% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 96.78% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.18% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.91% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.06% | 98.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.29% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.72% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.42% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.34% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.41% | 85.30% |
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 | 14487955 |
| LOTUS | LTS0267885 |
| wikiData | Q105127320 |