Penicipene A
| Internal ID | 399dbd38-896a-4045-a16c-0fa79726e274 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,6E)-8-acetyloxy-3,7-dimethylocta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O4/c1-9(7-12(14)15)5-4-6-10(2)8-16-11(3)13/h6-7H,4-5,8H2,1-3H3,(H,14,15)/b9-7+,10-6+ |
| InChI Key | HCUCMKNWPMMUAE-IDXDHNASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | + | 0.8399 | 83.99% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7902 | 79.02% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7631 | 76.31% |
| P-glycoprotein inhibitior | - | 0.9569 | 95.69% |
| P-glycoprotein substrate | - | 0.9510 | 95.10% |
| CYP3A4 substrate | - | 0.5810 | 58.10% |
| CYP2C9 substrate | - | 0.5646 | 56.46% |
| CYP2D6 substrate | - | 0.9147 | 91.47% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | - | 0.7961 | 79.61% |
| CYP2C19 inhibition | - | 0.8805 | 88.05% |
| CYP2D6 inhibition | - | 0.8814 | 88.14% |
| CYP1A2 inhibition | - | 0.7643 | 76.43% |
| CYP2C8 inhibition | - | 0.8985 | 89.85% |
| CYP inhibitory promiscuity | - | 0.8492 | 84.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7023 | 70.23% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.8112 | 81.12% |
| Eye irritation | + | 0.7547 | 75.47% |
| Skin irritation | + | 0.5770 | 57.70% |
| Skin corrosion | - | 0.9903 | 99.03% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5187 | 51.87% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5474 | 54.74% |
| skin sensitisation | - | 0.6065 | 60.65% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8624 | 86.24% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.6888 | 68.88% |
| Estrogen receptor binding | - | 0.8959 | 89.59% |
| Androgen receptor binding | - | 0.6633 | 66.33% |
| Thyroid receptor binding | - | 0.7975 | 79.75% |
| Glucocorticoid receptor binding | - | 0.6859 | 68.59% |
| Aromatase binding | - | 0.8266 | 82.66% |
| PPAR gamma | - | 0.6721 | 67.21% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.17% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683321 |
| LOTUS | LTS0186654 |
| wikiData | Q105109066 |