3-Hydroxy-4-(6-methylhept-2-en-2-yl)benzoic acid
| Internal ID | 151221fe-580a-4c80-b896-c8664b7dbf4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-4-(6-methylhept-2-en-2-yl)benzoic acid |
| SMILES (Canonical) | CC(C)CCC=C(C)C1=C(C=C(C=C1)C(=O)O)O |
| SMILES (Isomeric) | CC(C)CCC=C(C)C1=C(C=C(C=C1)C(=O)O)O |
| InChI | InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h6-10,16H,4-5H2,1-3H3,(H,17,18) |
| InChI Key | YAENMSVMNMYVJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8455 | 84.55% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8362 | 83.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8099 | 80.99% |
| P-glycoprotein inhibitior | - | 0.9487 | 94.87% |
| P-glycoprotein substrate | - | 0.8062 | 80.62% |
| CYP3A4 substrate | - | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.7690 | 76.90% |
| CYP2C9 inhibition | + | 0.6168 | 61.68% |
| CYP2C19 inhibition | + | 0.5766 | 57.66% |
| CYP2D6 inhibition | - | 0.6868 | 68.68% |
| CYP1A2 inhibition | + | 0.7567 | 75.67% |
| CYP2C8 inhibition | - | 0.8413 | 84.13% |
| CYP inhibitory promiscuity | + | 0.5182 | 51.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6716 | 67.16% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.8342 | 83.42% |
| Skin irritation | - | 0.5315 | 53.15% |
| Skin corrosion | - | 0.8883 | 88.83% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5362 | 53.62% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7412 | 74.12% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.7470 | 74.70% |
| Estrogen receptor binding | - | 0.5876 | 58.76% |
| Androgen receptor binding | - | 0.6078 | 60.78% |
| Thyroid receptor binding | - | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | - | 0.5210 | 52.10% |
| Aromatase binding | + | 0.5979 | 59.79% |
| PPAR gamma | + | 0.6885 | 68.85% |
| Honey bee toxicity | - | 0.9670 | 96.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 95.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.81% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.40% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 87.39% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.24% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.51% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.30% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.28% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.99% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.87% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.54% | 93.40% |
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 | 162977506 |
| LOTUS | LTS0218034 |
| wikiData | Q104201506 |