[(1S,5E,7S,12R)-5,13,13-trimethyl-9-methylidene-3,14-dioxo-2-oxabicyclo[10.2.2]hexadec-5-en-7-yl] 4-chlorobenzoate
| Internal ID | e1c17376-576e-40d8-815f-39558bd49ede |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,5E,7S,12R)-5,13,13-trimethyl-9-methylidene-3,14-dioxo-2-oxabicyclo[10.2.2]hexadec-5-en-7-yl] 4-chlorobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31ClO5/c1-16-5-8-19-9-12-22(24(29)26(19,3)4)32-23(28)15-17(2)14-21(13-16)31-25(30)18-6-10-20(27)11-7-18/h6-7,10-11,14,19,21-22H,1,5,8-9,12-13,15H2,2-4H3/b17-14+/t19-,21+,22+/m1/s1 |
| InChI Key | MMHDNJVRFTXIQA-YBVHMSSBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H31ClO5 |
| Molecular Weight | 459.00 g/mol |
| Exact Mass | 458.1860018 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| cespitulactone A 4-chlorobenzoate |
![2D Structure of [(1S,5E,7S,12R)-5,13,13-trimethyl-9-methylidene-3,14-dioxo-2-oxabicyclo[10.2.2]hexadec-5-en-7-yl] 4-chlorobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cespitulactone-a-4-chlorobenzoate.jpg "2D Structure of [(1S,5E,7S,12R)-5,13,13-trimethyl-9-methylidene-3,14-dioxo-2-oxabicyclo[10.2.2]hexadec-5-en-7-yl] 4-chlorobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.7238 | 72.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7058 | 70.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | - | 0.2696 | 26.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9380 | 93.80% |
| P-glycoprotein inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein substrate | - | 0.6617 | 66.17% |
| CYP3A4 substrate | + | 0.7242 | 72.42% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | + | 0.5280 | 52.80% |
| CYP2C9 inhibition | - | 0.6989 | 69.89% |
| CYP2C19 inhibition | - | 0.6309 | 63.09% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | - | 0.6394 | 63.94% |
| CYP2C8 inhibition | + | 0.7427 | 74.27% |
| CYP inhibitory promiscuity | - | 0.8025 | 80.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8482 | 84.82% |
| Carcinogenicity (trinary) | Non-required | 0.5589 | 55.89% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.6472 | 64.72% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8265 | 82.65% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6406 | 64.06% |
| skin sensitisation | - | 0.6997 | 69.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4804 | 48.04% |
| Acute Oral Toxicity (c) | III | 0.5348 | 53.48% |
| Estrogen receptor binding | + | 0.6539 | 65.39% |
| Androgen receptor binding | + | 0.5301 | 53.01% |
| Thyroid receptor binding | - | 0.5602 | 56.02% |
| Glucocorticoid receptor binding | + | 0.6246 | 62.46% |
| Aromatase binding | - | 0.5239 | 52.39% |
| PPAR gamma | + | 0.5913 | 59.13% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.39% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.77% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.68% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.43% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.63% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.40% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.41% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.37% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.96% | 95.78% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.87% | 85.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.67% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.97% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.67% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.13% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.84% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 80.64% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44410423 |
| LOTUS | LTS0031292 |
| wikiData | Q105167737 |