Dendronpholide P
| Internal ID | f263155b-784f-4abd-aec8-4b81d7dafb06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O7/c1-14-7-8-20(29-16(3)24)23(5)12-10-19(30-23)22(4,27)11-9-17(13-18(14)25)15(2)21(26)28-6/h7,17-20,25,27H,2,8-13H2,1,3-6H3/b14-7+/t17-,18-,19+,20+,22-,23-/m1/s1 |
| InChI Key | QPABIZMBQKAQNF-LAFDYKOISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H36O7 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| methyl 2-((1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo(10.2.1)pentadec-8-en-5-yl)prop-2-enoate |
| methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate |
| RefChem:131852 |
| 1041055-19-9 |
| CHEMBL481701 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | - | 0.5647 | 56.47% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6509 | 65.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.8689 | 86.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7592 | 75.92% |
| BSEP inhibitior | + | 0.6966 | 69.66% |
| P-glycoprotein inhibitior | - | 0.4461 | 44.61% |
| P-glycoprotein substrate | - | 0.5646 | 56.46% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.5184 | 51.84% |
| CYP2C9 inhibition | - | 0.7430 | 74.30% |
| CYP2C19 inhibition | - | 0.7525 | 75.25% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | + | 0.5597 | 55.97% |
| CYP2C8 inhibition | + | 0.5116 | 51.16% |
| CYP inhibitory promiscuity | - | 0.9545 | 95.45% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4449 | 44.49% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5326 | 53.26% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | II | 0.3266 | 32.66% |
| Estrogen receptor binding | + | 0.9211 | 92.11% |
| Androgen receptor binding | + | 0.5318 | 53.18% |
| Thyroid receptor binding | + | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.8407 | 84.07% |
| Aromatase binding | + | 0.7584 | 75.84% |
| PPAR gamma | + | 0.5792 | 57.92% |
| Honey bee toxicity | - | 0.7276 | 72.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.51% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.44% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.44% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.18% | 97.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.77% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.68% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.28% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.46% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.07% | 92.62% |
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 | 44568453 |
| LOTUS | LTS0034471 |
| wikiData | Q105225250 |