(3aR,6R,7R,8aS)-6-hydroxy-7-isopropyl-4-methoxycarbonyl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
| Internal ID | 801641d9-7d6c-4662-b73c-1204a8a9363b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CC2C(CC=C2C(=O)O)C(=CC1O)C(=O)OC |
| SMILES (Isomeric) | CC(C)[C@H]1C[C@H]2[C@@H](CC=C2C(=O)O)C(=C[C@@H]1O)C(=O)OC |
| InChI | InChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19)/t9-,11-,12+,14+/m1/s1 |
| InChI Key | GGIMBIFASOXJFW-WUWHUORYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (3aR,6R,7R,8aS)-6-hydroxy-7-isopropyl-4-methoxycarbonyl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid |
| 1,4-Azulenedicarboxylic acid, 3,3a,6,7,8,8a-hexahydro-6-hydroxy-7-(1-methylethyl)-, 4-methyl ester, (3aR,6R,7R,8aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.5526 | 55.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7999 | 79.99% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9323 | 93.23% |
| P-glycoprotein inhibitior | - | 0.9241 | 92.41% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.9048 | 90.48% |
| CYP3A4 inhibition | - | 0.7988 | 79.88% |
| CYP2C9 inhibition | - | 0.6871 | 68.71% |
| CYP2C19 inhibition | - | 0.7723 | 77.23% |
| CYP2D6 inhibition | - | 0.8656 | 86.56% |
| CYP1A2 inhibition | - | 0.6404 | 64.04% |
| CYP2C8 inhibition | - | 0.8102 | 81.02% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9125 | 91.25% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.8665 | 86.65% |
| Skin irritation | - | 0.6970 | 69.70% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7281 | 72.81% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5654 | 56.54% |
| skin sensitisation | - | 0.7164 | 71.64% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5396 | 53.96% |
| Acute Oral Toxicity (c) | II | 0.4556 | 45.56% |
| Estrogen receptor binding | - | 0.7780 | 77.80% |
| Androgen receptor binding | - | 0.5952 | 59.52% |
| Thyroid receptor binding | - | 0.6899 | 68.99% |
| Glucocorticoid receptor binding | + | 0.5624 | 56.24% |
| Aromatase binding | - | 0.8926 | 89.26% |
| PPAR gamma | - | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.7770 | 77.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 96.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.58% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.28% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.67% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.83% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.24% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.20% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.86% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.49% | 99.17% |
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 | 10891721 |
| LOTUS | LTS0226052 |
| wikiData | Q105008125 |