Dendryphiellin E1
| Internal ID | 7116c551-63e3-4dbb-bea9-a8fe92b2f6d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3/b10-8+,11-9+/t17-,18-,20?,22-,24+/m0/s1 |
| InChI Key | ICTLXILJPBBAPB-YCQKUYFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O3 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6258 | 62.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6491 | 64.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8239 | 82.39% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8630 | 86.30% |
| P-glycoprotein inhibitior | + | 0.6130 | 61.30% |
| P-glycoprotein substrate | + | 0.5304 | 53.04% |
| CYP3A4 substrate | + | 0.6430 | 64.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | - | 0.5454 | 54.54% |
| CYP2C9 inhibition | - | 0.7271 | 72.71% |
| CYP2C19 inhibition | - | 0.6002 | 60.02% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | - | 0.6005 | 60.05% |
| CYP inhibitory promiscuity | + | 0.5845 | 58.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7993 | 79.93% |
| Carcinogenicity (trinary) | Non-required | 0.4926 | 49.26% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.5927 | 59.27% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7773 | 77.73% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | + | 0.6062 | 60.62% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | III | 0.7133 | 71.33% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | + | 0.6237 | 62.37% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.6671 | 66.71% |
| Aromatase binding | + | 0.6689 | 66.89% |
| PPAR gamma | + | 0.5921 | 59.21% |
| Honey bee toxicity | - | 0.7356 | 73.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.26% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.06% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.04% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.34% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.90% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.88% | 91.07% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.63% | 85.30% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.57% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.40% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.77% | 80.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.52% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21773178 |
| LOTUS | LTS0188593 |
| wikiData | Q75057797 |