2,6,10-Dodecatrien-5-one, 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methyl-2-furanyl)-, (E,E,E)-
| Internal ID | 5319dc93-ac12-4099-a1df-13691b2e5b87 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,6E,10E)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(=O)C=C(C)CCC=C(C)CC2=CC(=CO2)C)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/CC(=O)/C=C(\C)/CC/C=C(\C)/CC2=CC(=CO2)C)O |
| InChI | InChI=1S/C27H34O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,29-30H,6-7,10,12-13H2,1-5H3/b18-11+,19-8+,20-9+ |
| InChI Key | BNCKLSYUMPIDKU-PYGWAEJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O4 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEMBL461905 |
| BNCKLSYUMPIDKU-PYGWAEJBSA-N |
| (2E,6E,10E)-1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methyl-2-furyl)-2,6,10-dodecatrien-5-one # |
| 2,6,10-Dodecatrien-5-one, 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methyl-2-furanyl)-, (2E,6E,10E)- |
| 2,6,10-Dodecatrien-5-one, 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methyl-2-furanyl)-, (E,E,E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.6667 | 66.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8581 | 85.81% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.8537 | 85.37% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9113 | 91.13% |
| P-glycoprotein inhibitior | + | 0.7185 | 71.85% |
| P-glycoprotein substrate | - | 0.6769 | 67.69% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | + | 0.8224 | 82.24% |
| CYP2C9 inhibition | - | 0.6578 | 65.78% |
| CYP2C19 inhibition | + | 0.5649 | 56.49% |
| CYP2D6 inhibition | - | 0.8105 | 81.05% |
| CYP1A2 inhibition | + | 0.8364 | 83.64% |
| CYP2C8 inhibition | + | 0.5583 | 55.83% |
| CYP inhibitory promiscuity | + | 0.7384 | 73.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7484 | 74.84% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.7121 | 71.21% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6518 | 65.18% |
| Acute Oral Toxicity (c) | III | 0.4370 | 43.70% |
| Estrogen receptor binding | + | 0.7923 | 79.23% |
| Androgen receptor binding | + | 0.7095 | 70.95% |
| Thyroid receptor binding | + | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | + | 0.7190 | 71.90% |
| Aromatase binding | + | 0.5925 | 59.25% |
| PPAR gamma | + | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 99.33% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.01% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.99% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.64% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.51% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.69% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.75% | 95.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.52% | 85.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.49% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.08% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
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 | 5373080 |
| LOTUS | LTS0185721 |
| wikiData | Q104938717 |