(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
| Internal ID | c2e9b800-d363-4d59-9bac-60843771bb4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O5/c1-14(2)15-7-9-16(19(22)23)6-5-13-21(3)18(26-21)12-11-17(10-8-15)20(24)25-4/h6,8,10,14,18H,5,7,9,11-13H2,1-4H3,(H,22,23)/b15-8+,16-6-,17-10-/t18-,21-/m0/s1 |
| InChI Key | MIIQIVJHZBLXCK-IPUQYOQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d934c2e0-85da-11ee-8ae6-6dd9df96754c.jpg "2D Structure of (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | + | 0.5257 | 52.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7251 | 72.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9186 | 91.86% |
| OATP1B3 inhibitior | + | 0.8940 | 89.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.7607 | 76.07% |
| P-glycoprotein inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein substrate | - | 0.7730 | 77.30% |
| CYP3A4 substrate | + | 0.6204 | 62.04% |
| CYP2C9 substrate | + | 0.5808 | 58.08% |
| CYP2D6 substrate | - | 0.9083 | 90.83% |
| CYP3A4 inhibition | - | 0.5830 | 58.30% |
| CYP2C9 inhibition | - | 0.5236 | 52.36% |
| CYP2C19 inhibition | - | 0.6289 | 62.89% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | + | 0.5323 | 53.23% |
| CYP2C8 inhibition | - | 0.5677 | 56.77% |
| CYP inhibitory promiscuity | - | 0.9329 | 93.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6766 | 67.66% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.6580 | 65.80% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6664 | 66.64% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5235 | 52.35% |
| skin sensitisation | - | 0.5347 | 53.47% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | + | 0.6497 | 64.97% |
| Androgen receptor binding | + | 0.5447 | 54.47% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.8234 | 82.34% |
| Aromatase binding | + | 0.6256 | 62.56% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.8705 | 87.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.56% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.01% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.40% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.89% | 91.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.75% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.69% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.10% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.84% | 97.14% |
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 | 71770417 |
| LOTUS | LTS0241192 |
| wikiData | Q105164844 |