methyl (1R,4R,4aS,8aR)-4-acetyloxy-1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
| Internal ID | 65a11c11-7b8e-4651-a3d3-c82a705a0e2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (1R,4R,4aS,8aR)-4-acetyloxy-1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O5/c1-15(24)28-19-13-17(21(25)26-5)18(8-7-16-9-12-27-14-16)23(4)11-6-10-22(2,3)20(19)23/h9,12-14,18-20H,6-8,10-11H2,1-5H3/t18-,19+,20-,23+/m0/s1 |
| InChI Key | DFZKVWMCSGKCMW-FAKFISEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4R,4aS,8aR)-4-acetyloxy-1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/45d7f310-845d-11ee-bf5b-8b9539eca60a.jpg "2D Structure of methyl (1R,4R,4aS,8aR)-4-acetyloxy-1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5929 | 59.29% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7541 | 75.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3595 | 35.95% |
| OATP1B3 inhibitior | + | 0.8681 | 86.81% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8788 | 87.88% |
| P-glycoprotein inhibitior | + | 0.8998 | 89.98% |
| P-glycoprotein substrate | - | 0.5149 | 51.49% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8940 | 89.40% |
| CYP3A4 inhibition | + | 0.7328 | 73.28% |
| CYP2C9 inhibition | - | 0.5740 | 57.40% |
| CYP2C19 inhibition | - | 0.5215 | 52.15% |
| CYP2D6 inhibition | - | 0.8832 | 88.32% |
| CYP1A2 inhibition | - | 0.5159 | 51.59% |
| CYP2C8 inhibition | + | 0.7225 | 72.25% |
| CYP inhibitory promiscuity | + | 0.6066 | 60.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.6966 | 69.66% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7858 | 78.58% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5781 | 57.81% |
| skin sensitisation | - | 0.7644 | 76.44% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5826 | 58.26% |
| Acute Oral Toxicity (c) | III | 0.6397 | 63.97% |
| Estrogen receptor binding | + | 0.7210 | 72.10% |
| Androgen receptor binding | + | 0.6114 | 61.14% |
| Thyroid receptor binding | + | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | + | 0.8056 | 80.56% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6157 | 61.57% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 98.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.19% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.31% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.36% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.83% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.48% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.13% | 97.28% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.88% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162910377 |
| LOTUS | LTS0246483 |
| wikiData | Q104978474 |