2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
| Internal ID | 0fa9600f-3264-452e-acb5-59f6fc366bd8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid |
| SMILES (Canonical) | CC1=C2CC(C(CC2(CCC1)C)O)C(=C)C(=O)O |
| SMILES (Isomeric) | CC1=C2CC(C(CC2(CCC1)C)O)C(=C)C(=O)O |
| InChI | InChI=1S/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18) |
| InChI Key | MMLPRYWSGSVRRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6313 | 63.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5581 | 55.81% |
| BSEP inhibitior | - | 0.8866 | 88.66% |
| P-glycoprotein inhibitior | - | 0.9208 | 92.08% |
| P-glycoprotein substrate | - | 0.8889 | 88.89% |
| CYP3A4 substrate | + | 0.5660 | 56.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.7949 | 79.49% |
| CYP2C9 inhibition | - | 0.9223 | 92.23% |
| CYP2C19 inhibition | - | 0.8967 | 89.67% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.8896 | 88.96% |
| CYP2C8 inhibition | - | 0.8965 | 89.65% |
| CYP inhibitory promiscuity | - | 0.9348 | 93.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.5767 | 57.67% |
| Skin irritation | + | 0.5831 | 58.31% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7621 | 76.21% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5368 | 53.68% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5062 | 50.62% |
| Acute Oral Toxicity (c) | III | 0.7004 | 70.04% |
| Estrogen receptor binding | - | 0.6068 | 60.68% |
| Androgen receptor binding | - | 0.5624 | 56.24% |
| Thyroid receptor binding | - | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | - | 0.4768 | 47.68% |
| Aromatase binding | - | 0.5765 | 57.65% |
| PPAR gamma | + | 0.6107 | 61.07% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 94.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.41% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.40% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.07% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.70% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
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 | 74167890 |
| LOTUS | LTS0224563 |
| wikiData | Q105167860 |