Denticulatolide
| Internal ID | 2b45fe40-451b-471e-9820-a533c645b41f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(CC=C(C3CCC(C(CC1)OC(=O)C)(OO3)C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@H]2[C@@H](C/C=C(\[C@@H]3CC[C@]([C@H](CC1)OC(=O)C)(OO3)C)/C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C22H30O6/c1-13-6-9-20(25-16(4)23)22(5)11-10-18(27-28-22)14(2)7-8-17-15(3)21(24)26-19(17)12-13/h7,12,17-20H,3,6,8-11H2,1-2,4-5H3/b13-12+,14-7-/t17-,18-,19-,20-,22+/m0/s1 |
| InChI Key | DCNHEHMOEMETOF-SNTVFBAHSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL485788 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6665 | 66.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | - | 0.2352 | 23.52% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8633 | 86.33% |
| P-glycoprotein inhibitior | + | 0.7284 | 72.84% |
| P-glycoprotein substrate | - | 0.7788 | 77.88% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.7209 | 72.09% |
| CYP2C9 inhibition | - | 0.9144 | 91.44% |
| CYP2C19 inhibition | - | 0.8656 | 86.56% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | + | 0.5497 | 54.97% |
| CYP2C8 inhibition | + | 0.5829 | 58.29% |
| CYP inhibitory promiscuity | - | 0.9328 | 93.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5741 | 57.41% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.8095 | 80.95% |
| Skin irritation | - | 0.5446 | 54.46% |
| Skin corrosion | - | 0.8593 | 85.93% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5081 | 50.81% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7921 | 79.21% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.4022 | 40.22% |
| Estrogen receptor binding | + | 0.8623 | 86.23% |
| Androgen receptor binding | + | 0.5578 | 55.78% |
| Thyroid receptor binding | + | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | + | 0.6567 | 65.67% |
| PPAR gamma | + | 0.7109 | 71.09% |
| Honey bee toxicity | - | 0.7883 | 78.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.84% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.30% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.26% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.30% | 93.04% |
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 | 10430489 |
| LOTUS | LTS0262221 |
| wikiData | Q104397855 |