2-[(2E,6E,10E)-15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
| Internal ID | 890728ae-1aff-4cb3-831f-476606326cab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E,10E)-15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+ |
| InChI Key | LPKUYLCNVCJPTL-HDHMXJLPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,6E,10E)-15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/dd4fc780-86f4-11ee-aeb4-01d9605102f2.jpg "2D Structure of 2-[(2E,6E,10E)-15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.5831 | 58.31% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8942 | 89.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | + | 0.7921 | 79.21% |
| P-glycoprotein substrate | - | 0.8344 | 83.44% |
| CYP3A4 substrate | + | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.7034 | 70.34% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.9130 | 91.30% |
| CYP2C8 inhibition | - | 0.8543 | 85.43% |
| CYP inhibitory promiscuity | - | 0.9351 | 93.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8950 | 89.50% |
| Carcinogenicity (trinary) | Non-required | 0.6871 | 68.71% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | + | 0.5358 | 53.58% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9127 | 91.27% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | + | 0.5841 | 58.41% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.6193 | 61.93% |
| Androgen receptor binding | + | 0.5519 | 55.19% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.7079 | 70.79% |
| Aromatase binding | + | 0.6414 | 64.14% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.60% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.15% | 85.14% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.09% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.57% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.14% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11647582 |
| LOTUS | LTS0111740 |
| wikiData | Q105155221 |