dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
| Internal ID | dece8041-5ae4-4165-a2a5-cd43c0d856a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate |
| SMILES (Canonical) | CC(C)C1CC2C(CC=C2C(=O)OC)C(=CC1=O)C(=O)OC |
| SMILES (Isomeric) | CC(C)[C@H]1C[C@H]2[C@@H](CC=C2C(=O)OC)C(=CC1=O)C(=O)OC |
| InChI | InChI=1S/C17H22O5/c1-9(2)12-7-13-10(5-6-11(13)16(19)21-3)14(8-15(12)18)17(20)22-4/h6,8-10,12-13H,5,7H2,1-4H3/t10-,12-,13+/m1/s1 |
| InChI Key | YEXAUOOBSOCFCB-RTXFEEFZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Viscoazulone |
| Dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate |
| 1,4-Azulenedicarboxylic acid, 3,3a,6,7,8,8a-hexahydro-7-(1-methylethyl)-6-oxo-, dimethyl ester, (3aR,7R,8aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6865 | 68.65% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7010 | 70.10% |
| P-glycoprotein inhibitior | - | 0.7142 | 71.42% |
| P-glycoprotein substrate | - | 0.6129 | 61.29% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.8006 | 80.06% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.8066 | 80.66% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.7241 | 72.41% |
| CYP2C8 inhibition | - | 0.8632 | 86.32% |
| CYP inhibitory promiscuity | - | 0.8626 | 86.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8642 | 86.42% |
| Carcinogenicity (trinary) | Non-required | 0.6746 | 67.46% |
| Eye corrosion | - | 0.9509 | 95.09% |
| Eye irritation | - | 0.8745 | 87.45% |
| Skin irritation | - | 0.7168 | 71.68% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6500 | 65.00% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.6581 | 65.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6304 | 63.04% |
| Acute Oral Toxicity (c) | III | 0.4775 | 47.75% |
| Estrogen receptor binding | + | 0.5803 | 58.03% |
| Androgen receptor binding | + | 0.5680 | 56.80% |
| Thyroid receptor binding | - | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | + | 0.5887 | 58.87% |
| Aromatase binding | - | 0.7095 | 70.95% |
| PPAR gamma | - | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.8272 | 82.72% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 95.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.30% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.64% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.01% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.80% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.67% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.40% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.76% | 93.56% |
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 | 10447866 |
| LOTUS | LTS0030156 |
| wikiData | Q105347429 |