Ochracine C
| Internal ID | 4046d816-37b2-425a-8464-6bad87d243f7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2,10,11-trihydroxy-6,6-dimethyl-7-methylideneundecan-3-one |
| SMILES (Canonical) | CC(C(=O)CCC(C)(C)C(=C)CCC(CO)O)O |
| SMILES (Isomeric) | CC(C(=O)CCC(C)(C)C(=C)CCC(CO)O)O |
| InChI | InChI=1S/C14H26O4/c1-10(5-6-12(17)9-15)14(3,4)8-7-13(18)11(2)16/h11-12,15-17H,1,5-9H2,2-4H3 |
| InChI Key | GJRFVJFIPCWZJC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H26O4 |
| Molecular Weight | 258.35 g/mol |
| Exact Mass | 258.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 2,10,11-trihydroxy-6,6-dimethyl-7-methylideneundecan-3-one |
| RefChem:167471 |
| SCHEMBL30972175 |
| CHEBI:211594 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9471 | 94.71% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7498 | 74.98% |
| OATP2B1 inhibitior | - | 0.8471 | 84.71% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6067 | 60.67% |
| BSEP inhibitior | - | 0.6318 | 63.18% |
| P-glycoprotein inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein substrate | - | 0.8647 | 86.47% |
| CYP3A4 substrate | - | 0.5130 | 51.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8143 | 81.43% |
| CYP3A4 inhibition | - | 0.6504 | 65.04% |
| CYP2C9 inhibition | - | 0.7787 | 77.87% |
| CYP2C19 inhibition | - | 0.8538 | 85.38% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.7820 | 78.20% |
| CYP2C8 inhibition | - | 0.9766 | 97.66% |
| CYP inhibitory promiscuity | - | 0.9257 | 92.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7525 | 75.25% |
| Eye corrosion | - | 0.9625 | 96.25% |
| Eye irritation | + | 0.5387 | 53.87% |
| Skin irritation | - | 0.6079 | 60.79% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8033 | 80.33% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.5791 | 57.91% |
| Estrogen receptor binding | - | 0.7305 | 73.05% |
| Androgen receptor binding | - | 0.7888 | 78.88% |
| Thyroid receptor binding | - | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | + | 0.5618 | 56.18% |
| Aromatase binding | - | 0.5786 | 57.86% |
| PPAR gamma | - | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9378 | 93.78% |
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 |
|---|---|---|---|---|
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.24% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.70% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.17% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.58% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.42% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.08% | 89.34% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.73% | 93.18% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.19% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.27% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.10% | 85.94% |
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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| PubChem | 146683492 |
| LOTUS | LTS0014827 |
| wikiData | Q105009520 |