4-[4,6-Dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-dione
| Internal ID | 2fd46640-e258-45b4-a5f4-2d2da1707c12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-[4,6-dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | CC1=C(C(=CC(=C1C2=C(C(=O)C(=O)C(=C2O)CC=C(C)CCC=C(C)CCC=C(C)C)C)O)O)CC=C(C)CCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1C2=C(C(=O)C(=O)C(=C2O)CC=C(C)CCC=C(C)CCC=C(C)C)C)O)O)CC=C(C)CCC=C(C)CCC=C(C)C |
| InChI | InChI=1S/C44H60O5/c1-28(2)15-11-17-30(5)19-13-21-32(7)23-25-36-34(9)40(39(46)27-38(36)45)41-35(10)42(47)44(49)37(43(41)48)26-24-33(8)22-14-20-31(6)18-12-16-29(3)4/h15-16,19-20,23-24,27,45-46,48H,11-14,17-18,21-22,25-26H2,1-10H3 |
| InChI Key | GKCYCQRNOJNLHJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H60O5 |
| Molecular Weight | 668.90 g/mol |
| Exact Mass | 668.44407501 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 11.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 4-[4,6-Dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9f8c2a30-7f2c-11ee-99a9-5776130680cc.jpg "2D Structure of 4-[4,6-Dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.8311 | 83.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8280 | 82.80% |
| OATP2B1 inhibitior | - | 0.5637 | 56.37% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.8326 | 83.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8064 | 80.64% |
| BSEP inhibitior | + | 0.9653 | 96.53% |
| P-glycoprotein inhibitior | + | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.8300 | 83.00% |
| CYP3A4 substrate | + | 0.5342 | 53.42% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.5348 | 53.48% |
| CYP2C9 inhibition | + | 0.6424 | 64.24% |
| CYP2C19 inhibition | + | 0.5303 | 53.03% |
| CYP2D6 inhibition | - | 0.8102 | 81.02% |
| CYP1A2 inhibition | + | 0.6982 | 69.82% |
| CYP2C8 inhibition | - | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | + | 0.5309 | 53.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.7338 | 73.38% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8026 | 80.26% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5522 | 55.22% |
| Acute Oral Toxicity (c) | III | 0.5999 | 59.99% |
| Estrogen receptor binding | + | 0.7846 | 78.46% |
| Androgen receptor binding | + | 0.6629 | 66.29% |
| Thyroid receptor binding | + | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.6135 | 61.35% |
| PPAR gamma | + | 0.6324 | 63.24% |
| Honey bee toxicity | - | 0.8312 | 83.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.35% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.60% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.06% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.87% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.25% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.32% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.65% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.44% | 96.90% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.63% | 80.00% |
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 | 78097886 |
| LOTUS | LTS0117713 |
| wikiData | Q104167242 |