[3-Acetyloxy-8-[2-(furan-3-yl)-2-oxoethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalen-2-yl] acetate
| Internal ID | 6ded539d-b51b-426b-a1f7-5712612b3cfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [3-acetyloxy-8-[2-(furan-3-yl)-2-oxoethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O7/c1-13-5-6-18-17(11-24)22(30-15(3)26)21(29-14(2)25)10-23(18,4)19(13)9-20(27)16-7-8-28-12-16/h7-8,12,17-19,21-22,24H,1,5-6,9-11H2,2-4H3 |
| InChI Key | IPQGKDWFKDNIPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-8-[2-(furan-3-yl)-2-oxoethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f01139a0-81db-11ee-ac31-df46d4b31d15.jpg "2D Structure of [3-Acetyloxy-8-[2-(furan-3-yl)-2-oxoethyl]-4-(hydroxymethyl)-8a-methyl-7-methylidene-1,2,3,4,4a,5,6,8-octahydronaphthalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7429 | 74.29% |
| OATP1B3 inhibitior | + | 0.8080 | 80.80% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | + | 0.8651 | 86.51% |
| P-glycoprotein inhibitior | + | 0.6014 | 60.14% |
| P-glycoprotein substrate | - | 0.7026 | 70.26% |
| CYP3A4 substrate | + | 0.6759 | 67.59% |
| CYP2C9 substrate | - | 0.5860 | 58.60% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.6966 | 69.66% |
| CYP2C9 inhibition | - | 0.7385 | 73.85% |
| CYP2C19 inhibition | - | 0.7467 | 74.67% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.5142 | 51.42% |
| CYP2C8 inhibition | + | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | - | 0.7100 | 71.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | + | 0.5626 | 56.26% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6925 | 69.25% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5700 | 57.00% |
| skin sensitisation | - | 0.9090 | 90.90% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4834 | 48.34% |
| Acute Oral Toxicity (c) | III | 0.5843 | 58.43% |
| Estrogen receptor binding | + | 0.6716 | 67.16% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | - | 0.5332 | 53.32% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.5286 | 52.86% |
| PPAR gamma | - | 0.4940 | 49.40% |
| Honey bee toxicity | - | 0.7766 | 77.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 96.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.67% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.91% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.19% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.74% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.64% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
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 | 76047723 |
| LOTUS | LTS0181697 |
| wikiData | Q105117387 |