8-[2-(Furan-3-yl)ethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalene-2,3-diol
| Internal ID | 58f22e76-5bfa-4203-93b9-89868df963a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 8-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalene-2,3-diol |
| SMILES (Canonical) | CC12CC(C(C(C1CCC(=C)C2CCC3=COC=C3)CO)O)O |
| SMILES (Isomeric) | CC12CC(C(C(C1CCC(=C)C2CCC3=COC=C3)CO)O)O |
| InChI | InChI=1S/C19H28O4/c1-12-3-5-16-14(10-20)18(22)17(21)9-19(16,2)15(12)6-4-13-7-8-23-11-13/h7-8,11,14-18,20-22H,1,3-6,9-10H2,2H3 |
| InChI Key | OIVWMUPVCLMKJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 73.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 8-[2-(Furan-3-yl)ethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/076e67d0-86e0-11ee-a92a-3fc4ac2c622e.jpg "2D Structure of 8-[2-(Furan-3-yl)ethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalene-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9482 | 94.82% |
| Caco-2 | + | 0.5342 | 53.42% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5274 | 52.74% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.7548 | 75.48% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6467 | 64.67% |
| BSEP inhibitior | - | 0.6258 | 62.58% |
| P-glycoprotein inhibitior | - | 0.8415 | 84.15% |
| P-glycoprotein substrate | - | 0.7010 | 70.10% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.6210 | 62.10% |
| CYP2D6 substrate | - | 0.7103 | 71.03% |
| CYP3A4 inhibition | - | 0.7993 | 79.93% |
| CYP2C9 inhibition | - | 0.8300 | 83.00% |
| CYP2C19 inhibition | - | 0.7547 | 75.47% |
| CYP2D6 inhibition | - | 0.9065 | 90.65% |
| CYP1A2 inhibition | - | 0.7993 | 79.93% |
| CYP2C8 inhibition | + | 0.5818 | 58.18% |
| CYP inhibitory promiscuity | - | 0.8003 | 80.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5806 | 58.06% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.5714 | 57.14% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6512 | 65.12% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7257 | 72.57% |
| Acute Oral Toxicity (c) | III | 0.4908 | 49.08% |
| Estrogen receptor binding | + | 0.7021 | 70.21% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.5491 | 54.91% |
| PPAR gamma | + | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5268 | 52.68% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 98.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.05% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.02% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.53% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.89% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73189501 |
| LOTUS | LTS0118040 |
| wikiData | Q105192898 |