2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
| Internal ID | ec19fa6b-223e-430d-a719-72ab42ff0c75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CO)C(CC=C(C)C)O |
| SMILES (Isomeric) | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\CO)/[C@@H](CC=C(C)C)O |
| InChI | InChI=1S/C27H38O4/c1-19(2)12-15-26(30)24(18-28)11-7-10-20(3)8-6-9-21(4)13-14-23-17-25(29)16-22(5)27(23)31/h8,11-13,16-17,26,28,30H,6-7,9-10,14-15,18H2,1-5H3/b20-8+,21-13+,24-11+/t26-/m1/s1 |
| InChI Key | BSOTZKGEWFTERO-YXOCCJLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3e72bd20-8567-11ee-9c8f-bb39b3d036cf.jpg "2D Structure of 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8639 | 86.39% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5757 | 57.57% |
| BSEP inhibitior | + | 0.9662 | 96.62% |
| P-glycoprotein inhibitior | + | 0.7716 | 77.16% |
| P-glycoprotein substrate | - | 0.7519 | 75.19% |
| CYP3A4 substrate | + | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | + | 0.5853 | 58.53% |
| CYP2C9 inhibition | - | 0.7423 | 74.23% |
| CYP2C19 inhibition | - | 0.7988 | 79.88% |
| CYP2D6 inhibition | - | 0.7857 | 78.57% |
| CYP1A2 inhibition | - | 0.7825 | 78.25% |
| CYP2C8 inhibition | - | 0.8716 | 87.16% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.7568 | 75.68% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7012 | 70.12% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8546 | 85.46% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7408 | 74.08% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.6084 | 60.84% |
| Estrogen receptor binding | + | 0.6822 | 68.22% |
| Androgen receptor binding | + | 0.5810 | 58.10% |
| Thyroid receptor binding | - | 0.5093 | 50.93% |
| Glucocorticoid receptor binding | + | 0.7171 | 71.71% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7236 | 72.36% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.97% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.88% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.73% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.60% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.43% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.54% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
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 | 162931452 |
| LOTUS | LTS0153975 |
| wikiData | Q104945349 |