Methyl 3-[7-[1-(furan-2-yl)-3-(hydroxymethyl)-7-methyloct-5-en-4-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]propanoate
| Internal ID | 2bdcd260-02d6-4e00-8ce5-8e2e7ac8d1f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 3-[7-[1-(furan-2-yl)-3-(hydroxymethyl)-7-methyloct-5-en-4-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]propanoate |
| SMILES (Canonical) | CC(C)C=CC(C1CCC2CCC(=CC2C1)CCC(=O)OC)C(CCC3=CC=CO3)CO |
| SMILES (Isomeric) | CC(C)C=CC(C1CCC2CCC(=CC2C1)CCC(=O)OC)C(CCC3=CC=CO3)CO |
| InChI | InChI=1S/C28H42O4/c1-20(2)6-14-27(24(19-29)12-13-26-5-4-16-32-26)23-11-10-22-9-7-21(17-25(22)18-23)8-15-28(30)31-3/h4-6,14,16-17,20,22-25,27,29H,7-13,15,18-19H2,1-3H3 |
| InChI Key | ZADAPTFWNJCMNL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[7-[1-(furan-2-yl)-3-(hydroxymethyl)-7-methyloct-5-en-4-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/640be680-80b2-11ee-9581-834138a8cc0f.jpg "2D Structure of Methyl 3-[7-[1-(furan-2-yl)-3-(hydroxymethyl)-7-methyloct-5-en-4-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.6918 | 69.18% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7590 | 75.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9666 | 96.66% |
| P-glycoprotein inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein substrate | + | 0.6557 | 65.57% |
| CYP3A4 substrate | + | 0.6707 | 67.07% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | + | 0.5540 | 55.40% |
| CYP2C9 inhibition | - | 0.5376 | 53.76% |
| CYP2C19 inhibition | - | 0.5417 | 54.17% |
| CYP2D6 inhibition | - | 0.7879 | 78.79% |
| CYP1A2 inhibition | + | 0.5902 | 59.02% |
| CYP2C8 inhibition | + | 0.6181 | 61.81% |
| CYP inhibitory promiscuity | + | 0.6108 | 61.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7027 | 70.27% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.8287 | 82.87% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7907 | 79.07% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6412 | 64.12% |
| skin sensitisation | - | 0.7603 | 76.03% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8219 | 82.19% |
| Acute Oral Toxicity (c) | III | 0.6112 | 61.12% |
| Estrogen receptor binding | + | 0.8362 | 83.62% |
| Androgen receptor binding | + | 0.6603 | 66.03% |
| Thyroid receptor binding | + | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | + | 0.6463 | 64.63% |
| Aromatase binding | - | 0.5361 | 53.61% |
| PPAR gamma | + | 0.5956 | 59.56% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.77% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.02% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.99% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.84% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.54% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.44% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.06% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.76% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.29% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.07% | 94.00% |
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 | 163078593 |
| LOTUS | LTS0211982 |
| wikiData | Q104202237 |