(2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid
| Internal ID | 2179e9e7-cccb-46d2-8e24-cd25167123d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid |
| SMILES (Canonical) | CC1=C2C=CC(=C2C=C(C=C1)C(C)C(=O)O)C |
| SMILES (Isomeric) | CC1=C2C=CC(=C2C=C(C=C1)[C@H](C)C(=O)O)C |
| InChI | InChI=1S/C15H16O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h4-8,11H,1-3H3,(H,16,17)/t11-/m0/s1 |
| InChI Key | VEHBLYQIKWPOQM-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O2 |
| Molecular Weight | 228.29 g/mol |
| Exact Mass | 228.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 489-87-2 |
| 5-Azuleneacetic acid, alpha,3,8-trimethyl- |
| (2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid |
| Chamazulene carboxylic acid |
| CHEMBL497088 |
| DTXSID60964139 |
| 2-(3,8-Dimethylazulen-5-yl)propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8901 | 89.01% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.4425 | 44.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.4557 | 45.57% |
| P-glycoprotein inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | - | 0.7801 | 78.01% |
| CYP2C9 substrate | + | 0.6657 | 66.57% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9650 | 96.50% |
| CYP2C9 inhibition | - | 0.9348 | 93.48% |
| CYP2C19 inhibition | - | 0.9557 | 95.57% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.5384 | 53.84% |
| CYP2C8 inhibition | - | 0.9781 | 97.81% |
| CYP inhibitory promiscuity | - | 0.9807 | 98.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6369 | 63.69% |
| Eye corrosion | + | 0.5363 | 53.63% |
| Eye irritation | - | 0.6414 | 64.14% |
| Skin irritation | + | 0.6852 | 68.52% |
| Skin corrosion | - | 0.6077 | 60.77% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6818 | 68.18% |
| Micronuclear | - | 0.7590 | 75.90% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | - | 0.5942 | 59.42% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | - | 0.5610 | 56.10% |
| Androgen receptor binding | - | 0.7007 | 70.07% |
| Thyroid receptor binding | - | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | - | 0.6839 | 68.39% |
| Aromatase binding | + | 0.5611 | 56.11% |
| PPAR gamma | + | 0.5651 | 56.51% |
| Honey bee toxicity | - | 0.9761 | 97.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8152 | 81.52% |
| Fish aquatic toxicity | + | 0.8646 | 86.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.78% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.97% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.77% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.01% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.17% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.60% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.88% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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