Ochracine D
| Internal ID | f2b6d49e-dea7-4dff-9269-8c89cbb71663 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | (2,10-dihydroxy-6,6-dimethyl-5-methylidene-9-oxoundecyl) acetate |
| SMILES (Canonical) | CC(C(=O)CCC(C)(C)C(=C)CCC(COC(=O)C)O)O |
| SMILES (Isomeric) | CC(C(=O)CCC(C)(C)C(=C)CCC(COC(=O)C)O)O |
| InChI | InChI=1S/C16H28O5/c1-11(6-7-14(19)10-21-13(3)18)16(4,5)9-8-15(20)12(2)17/h12,14,17,19H,1,6-10H2,2-5H3 |
| InChI Key | JRRCJMAQGINBIT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H28O5 |
| Molecular Weight | 300.39 g/mol |
| Exact Mass | 300.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| (2,10-dihydroxy-6,6-dimethyl-5-methylidene-9-oxoundecyl) acetate |
| RefChem:167472 |
| 2,10-Dihydroxy-6,6-dimethyl-5-methylidene-9-oxoundecyl acetic acid |
| CHEBI:211602 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | + | 0.5860 | 58.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8358 | 83.58% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6891 | 68.91% |
| BSEP inhibitior | - | 0.7949 | 79.49% |
| P-glycoprotein inhibitior | - | 0.8176 | 81.76% |
| P-glycoprotein substrate | - | 0.8135 | 81.35% |
| CYP3A4 substrate | + | 0.5390 | 53.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.6652 | 66.52% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | - | 0.8609 | 86.09% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.8082 | 80.82% |
| CYP2C8 inhibition | - | 0.9365 | 93.65% |
| CYP inhibitory promiscuity | - | 0.9055 | 90.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6967 | 69.67% |
| Eye corrosion | - | 0.9383 | 93.83% |
| Eye irritation | - | 0.7229 | 72.29% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7415 | 74.15% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5152 | 51.52% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7386 | 73.86% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.4804 | 48.04% |
| Estrogen receptor binding | - | 0.6474 | 64.74% |
| Androgen receptor binding | - | 0.7718 | 77.18% |
| Thyroid receptor binding | + | 0.5528 | 55.28% |
| Glucocorticoid receptor binding | - | 0.5147 | 51.47% |
| Aromatase binding | - | 0.6715 | 67.15% |
| PPAR gamma | - | 0.7694 | 76.94% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.59% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.26% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.06% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.82% | 92.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.63% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.61% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.14% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.74% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.11% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.60% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.79% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.78% | 89.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.00% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.86% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.82% | 93.56% |
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 | 146683493 |
| LOTUS | LTS0187762 |
| wikiData | Q105134055 |