4-Methyl-7-propan-2-ylazulene-1-carboxylic acid
| Internal ID | aa99c559-5a69-46fd-8047-41156063080f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 4-methyl-7-propan-2-ylazulene-1-carboxylic acid |
| SMILES (Canonical) | CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C(=O)O |
| SMILES (Isomeric) | CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C(=O)O |
| InChI | InChI=1S/C15H16O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(16)17)14(12)8-11/h4-9H,1-3H3,(H,16,17) |
| InChI Key | LZVAKCHJUKOGEF-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 3.90 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9098 | 90.98% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.5037 | 50.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9539 | 95.39% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6165 | 61.65% |
| P-glycoprotein inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein substrate | - | 0.8479 | 84.79% |
| CYP3A4 substrate | - | 0.7552 | 75.52% |
| CYP2C9 substrate | + | 0.5452 | 54.52% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.9751 | 97.51% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.9506 | 95.06% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.5820 | 58.20% |
| CYP2C8 inhibition | - | 0.9402 | 94.02% |
| CYP inhibitory promiscuity | - | 0.9778 | 97.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | + | 0.4824 | 48.24% |
| Eye irritation | + | 0.9122 | 91.22% |
| Skin irritation | + | 0.6011 | 60.11% |
| Skin corrosion | - | 0.6631 | 66.31% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7612 | 76.12% |
| Micronuclear | - | 0.7990 | 79.90% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6329 | 63.29% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6988 | 69.88% |
| Acute Oral Toxicity (c) | III | 0.7408 | 74.08% |
| Estrogen receptor binding | - | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.6478 | 64.78% |
| Thyroid receptor binding | - | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.5954 | 59.54% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.5243 | 52.43% |
| Honey bee toxicity | - | 0.9613 | 96.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.9252 | 92.52% |
| Fish aquatic toxicity | + | 0.9066 | 90.66% |
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 | 95.76% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.70% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.53% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.99% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.25% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.46% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.33% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.26% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.20% | 96.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 84.76% | 95.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.67% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.62% | 94.73% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 80.66% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14927026 |
| LOTUS | LTS0046352 |
| wikiData | Q105160152 |