Methyl 5-[2-(furan-3-yl)-2-hydroxyethyl]-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | b890dd68-0ced-43bc-aff6-b34c29e8a7fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[2-(furan-3-yl)-2-hydroxyethyl]-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC12CCC(C(C1CCC=C2C(=O)OC)(C)CC(C3=COC=C3)O)CO |
| SMILES (Isomeric) | CC12CCC(C(C1CCC=C2C(=O)OC)(C)CC(C3=COC=C3)O)CO |
| InChI | InChI=1S/C21H30O5/c1-20-9-7-15(12-22)21(2,11-17(23)14-8-10-26-13-14)18(20)6-4-5-16(20)19(24)25-3/h5,8,10,13,15,17-18,22-23H,4,6-7,9,11-12H2,1-3H3 |
| InChI Key | MDRPZJALROIKMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 5-[2-(furan-3-yl)-2-hydroxyethyl]-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c8a9daf0-864b-11ee-9ca8-7b37858beb0a.jpg "2D Structure of Methyl 5-[2-(furan-3-yl)-2-hydroxyethyl]-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.7069 | 70.69% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7120 | 71.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8140 | 81.40% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8667 | 86.67% |
| P-glycoprotein inhibitior | - | 0.6338 | 63.38% |
| P-glycoprotein substrate | - | 0.6505 | 65.05% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | + | 0.6943 | 69.43% |
| CYP2C9 inhibition | - | 0.7211 | 72.11% |
| CYP2C19 inhibition | - | 0.7827 | 78.27% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.6198 | 61.98% |
| CYP2C8 inhibition | + | 0.6014 | 60.14% |
| CYP inhibitory promiscuity | - | 0.5449 | 54.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | - | 0.6962 | 69.62% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.7011 | 70.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8708 | 87.08% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6259 | 62.59% |
| Acute Oral Toxicity (c) | III | 0.3080 | 30.80% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.7724 | 77.24% |
| Aromatase binding | + | 0.5803 | 58.03% |
| PPAR gamma | - | 0.6183 | 61.83% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.35% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.44% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.93% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.25% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.66% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.69% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.78% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.54% | 97.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.12% | 91.65% |
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 | 14807578 |
| LOTUS | LTS0115404 |
| wikiData | Q105161922 |