[9-(Chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-2-methylpropanoate
| Internal ID | 1c0a550b-2848-4e72-81fd-0e4624d991b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | CC(CO)C(=O)OC1CC(=C)C2CC(C(C2C3C1C(=C)C(=O)O3)(CCl)O)O |
| SMILES (Isomeric) | CC(CO)C(=O)OC1CC(=C)C2CC(C(C2C3C1C(=C)C(=O)O3)(CCl)O)O |
| InChI | InChI=1S/C19H25ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h9,11-16,21-22,25H,1,3-7H2,2H3 |
| InChI Key | MOTAMYXIGSFMPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25ClO7 |
| Molecular Weight | 400.80 g/mol |
| Exact Mass | 400.1288808 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [9-(Chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c0179c20-80cf-11ee-8a6e-0f9bc7bf4486.jpg "2D Structure of [9-(Chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9273 | 92.73% |
| Caco-2 | - | 0.7396 | 73.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6811 | 68.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.5808 | 58.08% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.7971 | 79.71% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.7324 | 73.24% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.7816 | 78.16% |
| CYP2C8 inhibition | - | 0.6714 | 67.14% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Non-required | 0.5371 | 53.71% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5837 | 58.37% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7710 | 77.10% |
| Acute Oral Toxicity (c) | III | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.7196 | 71.96% |
| Androgen receptor binding | + | 0.6672 | 66.72% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.7235 | 72.35% |
| Aromatase binding | + | 0.5949 | 59.49% |
| PPAR gamma | + | 0.5310 | 53.10% |
| Honey bee toxicity | - | 0.6536 | 65.36% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 95.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.71% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.63% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.16% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.15% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.70% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.31% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.48% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.40% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.38% | 90.08% |
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 | 72953699 |
| LOTUS | LTS0215763 |
| wikiData | Q105169133 |