(E)-2-(hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
| Internal ID | 750d5d90-b1ae-4f90-9e23-d1304286acb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (E)-2-(hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m0/s1 |
| InChI Key | SLVSUVFUFJKMCV-MZGZCWAVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O4 |
| Molecular Weight | 254.32 g/mol |
| Exact Mass | 254.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E)-2-(hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e-2-hydroxymethyl-3-1s6s-3-hydroxymethyl-6-propan-2-ylcyclohex-2-en-1-ylprop-2-enoic-acid.jpg "2D Structure of (E)-2-(hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8661 | 86.61% |
| Caco-2 | + | 0.8648 | 86.48% |
| Blood Brain Barrier | + | 0.5516 | 55.16% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7941 | 79.41% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6430 | 64.30% |
| BSEP inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein substrate | - | 0.8642 | 86.42% |
| CYP3A4 substrate | - | 0.5466 | 54.66% |
| CYP2C9 substrate | - | 0.5528 | 55.28% |
| CYP2D6 substrate | - | 0.9159 | 91.59% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.7686 | 76.86% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.8418 | 84.18% |
| CYP1A2 inhibition | - | 0.8212 | 82.12% |
| CYP2C8 inhibition | - | 0.9514 | 95.14% |
| CYP inhibitory promiscuity | - | 0.7935 | 79.35% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8250 | 82.50% |
| Carcinogenicity (trinary) | Non-required | 0.6943 | 69.43% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | - | 0.5229 | 52.29% |
| Skin irritation | - | 0.7287 | 72.87% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6021 | 60.21% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6346 | 63.46% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8488 | 84.88% |
| Acute Oral Toxicity (c) | III | 0.6922 | 69.22% |
| Estrogen receptor binding | - | 0.7561 | 75.61% |
| Androgen receptor binding | - | 0.6482 | 64.82% |
| Thyroid receptor binding | - | 0.5396 | 53.96% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7556 | 75.56% |
| PPAR gamma | - | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 95.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.60% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.49% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.44% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.24% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6439616 |
| LOTUS | LTS0053999 |
| wikiData | Q105255673 |