Dendronpholide O
| Internal ID | 16d2b031-0db9-49ca-9e20-890aae1dff3c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | ethyl 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/C24H38O7/c1-7-29-22(27)16(3)18-10-12-23(5,28)20-11-13-24(6,31-20)21(30-17(4)25)9-8-15(2)19(26)14-18/h8,18-21,26,28H,3,7,9-14H2,1-2,4-6H3/b15-8+/t18-,19-,20+,21+,23-,24-/m1/s1 |
| InChI Key | KCGXIUGFHXCXBV-ALVRTLGPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H38O7 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| ethyl 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 |
| ethyl 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:131851 |
| 1041055-18-8 |
| CHEMBL521106 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.5427 | 54.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7514 | 75.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7157 | 71.57% |
| BSEP inhibitior | + | 0.7348 | 73.48% |
| P-glycoprotein inhibitior | + | 0.5837 | 58.37% |
| P-glycoprotein substrate | - | 0.6237 | 62.37% |
| CYP3A4 substrate | + | 0.6942 | 69.42% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | + | 0.7589 | 75.89% |
| CYP2C9 inhibition | - | 0.6811 | 68.11% |
| CYP2C19 inhibition | - | 0.7624 | 76.24% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.6890 | 68.90% |
| CYP2C8 inhibition | + | 0.5210 | 52.10% |
| CYP inhibitory promiscuity | - | 0.8525 | 85.25% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6120 | 61.20% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | + | 0.5998 | 59.98% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4717 | 47.17% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.8986 | 89.86% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4776 | 47.76% |
| Acute Oral Toxicity (c) | III | 0.4596 | 45.96% |
| Estrogen receptor binding | + | 0.8980 | 89.80% |
| Androgen receptor binding | + | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.8301 | 83.01% |
| Aromatase binding | + | 0.7638 | 76.38% |
| PPAR gamma | + | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.7677 | 76.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.14% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.90% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.48% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.10% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.78% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.56% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.49% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.17% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.93% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44568452 |
| LOTUS | LTS0235783 |
| wikiData | Q105138734 |