dimethyl (1S,4Z,6E,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
| Internal ID | 9ac319f0-c04d-40d2-8f8a-8803c9c7e6d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | dimethyl (1S,4Z,6E,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9+,17-7?,18-11-/t19-,22-/m0/s1 |
| InChI Key | OQZOTIXASJTXOV-MJDLYHFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,4Z,6E,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/636bc9c0-86fa-11ee-8c67-67023464be0e.jpg "2D Structure of dimethyl (1S,4Z,6E,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.5358 | 53.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8423 | 84.23% |
| P-glycoprotein inhibitior | + | 0.5797 | 57.97% |
| P-glycoprotein substrate | - | 0.7406 | 74.06% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.6731 | 67.31% |
| CYP2C9 inhibition | - | 0.5721 | 57.21% |
| CYP2C19 inhibition | - | 0.6030 | 60.30% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.5351 | 53.51% |
| CYP2C8 inhibition | - | 0.6017 | 60.17% |
| CYP inhibitory promiscuity | - | 0.9149 | 91.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9605 | 96.05% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.6573 | 65.73% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8286 | 82.86% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | + | 0.5055 | 50.55% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6574 | 65.74% |
| Acute Oral Toxicity (c) | III | 0.6403 | 64.03% |
| Estrogen receptor binding | + | 0.7140 | 71.40% |
| Androgen receptor binding | - | 0.4830 | 48.30% |
| Thyroid receptor binding | + | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | - | 0.5061 | 50.61% |
| PPAR gamma | + | 0.5481 | 54.81% |
| Honey bee toxicity | - | 0.8873 | 88.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 98.84% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.35% | 91.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.60% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.93% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.38% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.22% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.05% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.32% | 93.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.31% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.19% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.77% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.09% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.17% | 97.09% |
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 | 163194075 |
| LOTUS | LTS0200910 |
| wikiData | Q105197340 |