[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
| Internal ID | 680ee7c2-fb56-477f-8de1-585e65258a30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2C(=C(C(=O)O2)COC(=O)C)C(CC(=C)C(=O)CC1)O |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2C(=C(C(=O)O2)COC(=O)C)[C@H](CC(=C)C(=O)CC1)O |
| InChI | InChI=1S/C17H20O6/c1-9-4-5-13(19)10(2)7-14(20)16-12(8-22-11(3)18)17(21)23-15(16)6-9/h6,14-15,20H,2,4-5,7-8H2,1,3H3/b9-6+/t14-,15+/m0/s1 |
| InChI Key | VPGGXYRENLSQCT-OVPGCVMQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9acb0cb0-82fe-11ee-aa89-d9d5cafbffdf.jpg "2D Structure of [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6134 | 61.34% |
| P-glycoprotein inhibitior | - | 0.6826 | 68.26% |
| P-glycoprotein substrate | - | 0.7831 | 78.31% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.5865 | 58.65% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.8756 | 87.56% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6422 | 64.22% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9681 | 96.81% |
| Eye irritation | - | 0.7723 | 77.23% |
| Skin irritation | - | 0.5386 | 53.86% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7102 | 71.02% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6069 | 60.69% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8432 | 84.32% |
| Acute Oral Toxicity (c) | III | 0.4803 | 48.03% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5601 | 56.01% |
| Thyroid receptor binding | - | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.6134 | 61.34% |
| Aromatase binding | - | 0.7826 | 78.26% |
| PPAR gamma | - | 0.4949 | 49.49% |
| Honey bee toxicity | - | 0.7475 | 74.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.28% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.42% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.47% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.00% | 94.00% |
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 | 14137555 |
| LOTUS | LTS0133750 |
| wikiData | Q105290769 |