1-(2-Hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
| Internal ID | 375f618b-23a3-4f4f-9957-d3b85a366c7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCC=C(C)C(CC=C(C)C)O)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCC=C(C)C(CC=C(C)C)O)O)OC |
| InChI | InChI=1S/C28H42O4/c1-19(2)11-14-27(30)22(5)10-8-9-20(3)15-25(29)16-21(4)12-13-24-18-26(32-7)17-23(6)28(24)31/h10-12,15,17-18,25,27,29-31H,8-9,13-14,16H2,1-7H3 |
| InChI Key | HCFTYFWATNOLFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.6060 | 60.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8598 | 85.98% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9074 | 90.74% |
| P-glycoprotein inhibitior | + | 0.6959 | 69.59% |
| P-glycoprotein substrate | - | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.4432 | 44.32% |
| CYP3A4 inhibition | + | 0.6236 | 62.36% |
| CYP2C9 inhibition | - | 0.6629 | 66.29% |
| CYP2C19 inhibition | + | 0.5259 | 52.59% |
| CYP2D6 inhibition | - | 0.8047 | 80.47% |
| CYP1A2 inhibition | + | 0.6375 | 63.75% |
| CYP2C8 inhibition | + | 0.5717 | 57.17% |
| CYP inhibitory promiscuity | - | 0.5545 | 55.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7282 | 72.82% |
| Carcinogenicity (trinary) | Non-required | 0.7447 | 74.47% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9259 | 92.59% |
| Skin irritation | - | 0.7141 | 71.41% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7586 | 75.86% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | - | 0.5462 | 54.62% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7671 | 76.71% |
| Acute Oral Toxicity (c) | III | 0.5396 | 53.96% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.5731 | 57.31% |
| Thyroid receptor binding | + | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | + | 0.5771 | 57.71% |
| PPAR gamma | + | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 99.18% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.39% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.58% | 92.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.67% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.15% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.24% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.01% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.30% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.28% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.64% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.62% | 97.36% |
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 | 73198873 |
| LOTUS | LTS0064110 |
| wikiData | Q105025672 |