8-(1-carboxyethyl)-5-(chloromethyl)-5-hydroxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
| Internal ID | 6a8bad15-97d2-422b-b812-b0dfaab3f2ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8-(1-carboxyethyl)-5-(chloromethyl)-5-hydroxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21ClO5/c1-8(13(17)18)10-4-5-15(21,7-16)12-3-2-9(14(19)20)6-11(10)12/h6,8,10-12,21H,2-5,7H2,1H3,(H,17,18)(H,19,20) |
| InChI Key | BBMULDVHVPMLBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21ClO5 |
| Molecular Weight | 316.77 g/mol |
| Exact Mass | 316.1077515 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.6634 | 66.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8987 | 89.87% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9016 | 90.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5862 | 58.62% |
| BSEP inhibitior | - | 0.7676 | 76.76% |
| P-glycoprotein inhibitior | - | 0.9424 | 94.24% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.9126 | 91.26% |
| CYP3A4 inhibition | - | 0.7391 | 73.91% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.8788 | 87.88% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | - | 0.8259 | 82.59% |
| CYP inhibitory promiscuity | - | 0.9511 | 95.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.5987 | 59.87% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6023 | 60.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6701 | 67.01% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7620 | 76.20% |
| Acute Oral Toxicity (c) | III | 0.7076 | 70.76% |
| Estrogen receptor binding | + | 0.6731 | 67.31% |
| Androgen receptor binding | + | 0.5826 | 58.26% |
| Thyroid receptor binding | + | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | + | 0.7827 | 78.27% |
| Aromatase binding | - | 0.7559 | 75.59% |
| PPAR gamma | - | 0.5791 | 57.91% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 97.62% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.79% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.68% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.52% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.32% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.34% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162960112 |
| LOTUS | LTS0217846 |
| wikiData | Q103816628 |