[(1R,2S,3R,4aR,5R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-1-(hydroxymethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-yl] acetate
| Internal ID | b26b9f22-6557-4884-99dd-360ca45d4c11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,2S,3R,4aR,5R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-1-(hydroxymethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O6/c1-12-4-5-16-15(10-22)20(27-13(2)23)19(25)9-21(16,3)17(12)8-18(24)14-6-7-26-11-14/h6-7,11,15-17,19-20,22,25H,1,4-5,8-10H2,2-3H3/t15-,16+,17+,19+,20-,21+/m0/s1 |
| InChI Key | HASMLVTVIYIQNF-QWLXMNPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4aR,5R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-1-(hydroxymethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a74cbfd0-8654-11ee-8304-235948e53524.jpg "2D Structure of [(1R,2S,3R,4aR,5R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-1-(hydroxymethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.6519 | 65.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7693 | 76.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7257 | 72.57% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.5564 | 55.64% |
| BSEP inhibitior | + | 0.6072 | 60.72% |
| P-glycoprotein inhibitior | - | 0.6827 | 68.27% |
| P-glycoprotein substrate | - | 0.6683 | 66.83% |
| CYP3A4 substrate | + | 0.6817 | 68.17% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.7400 | 74.00% |
| CYP2C9 inhibition | - | 0.8128 | 81.28% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.6598 | 65.98% |
| CYP2C8 inhibition | + | 0.5219 | 52.19% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5241 | 52.41% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | + | 0.5907 | 59.07% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.9042 | 90.42% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4723 | 47.23% |
| Acute Oral Toxicity (c) | III | 0.4392 | 43.92% |
| Estrogen receptor binding | + | 0.6768 | 67.68% |
| Androgen receptor binding | + | 0.6431 | 64.31% |
| Thyroid receptor binding | - | 0.5422 | 54.22% |
| Glucocorticoid receptor binding | + | 0.7781 | 77.81% |
| Aromatase binding | + | 0.5839 | 58.39% |
| PPAR gamma | - | 0.5292 | 52.92% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 97.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.25% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.08% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.90% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.85% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.97% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.76% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.47% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 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 | 162879654 |
| LOTUS | LTS0240357 |
| wikiData | Q105025036 |