5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 88c20a4d-442b-49d3-9fa6-fad25a89ed2b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-10-5-6-12-14(2,11(10)9-16)7-4-8-15(12,3)13(17)18/h11-12,16H,1,4-9H2,2-3H3,(H,17,18) |
| InChI Key | MJIAPLQIAZZLLD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.7354 | 73.54% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6883 | 68.83% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.8372 | 83.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5172 | 51.72% |
| BSEP inhibitior | - | 0.6631 | 66.31% |
| P-glycoprotein inhibitior | - | 0.9535 | 95.35% |
| P-glycoprotein substrate | - | 0.9052 | 90.52% |
| CYP3A4 substrate | + | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.6836 | 68.36% |
| CYP2C19 inhibition | - | 0.8095 | 80.95% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.7956 | 79.56% |
| CYP2C8 inhibition | - | 0.8632 | 86.32% |
| CYP inhibitory promiscuity | - | 0.7079 | 70.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6349 | 63.49% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | + | 0.5940 | 59.40% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9789 | 97.89% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6085 | 60.85% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7266 | 72.66% |
| skin sensitisation | + | 0.4867 | 48.67% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5455 | 54.55% |
| Acute Oral Toxicity (c) | III | 0.6194 | 61.94% |
| Estrogen receptor binding | - | 0.7001 | 70.01% |
| Androgen receptor binding | - | 0.4826 | 48.26% |
| Thyroid receptor binding | - | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | - | 0.5427 | 54.27% |
| Aromatase binding | - | 0.6723 | 67.23% |
| PPAR gamma | - | 0.6870 | 68.70% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.83% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.13% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.33% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.52% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.25% | 95.56% |
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 | 162882887 |
| LOTUS | LTS0062176 |
| wikiData | Q104919949 |