(2Z,4E)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dien-1-ol
| Internal ID | 76389cc0-9dfb-4f01-93d5-6eb4f1bd81f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2Z,4E)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,14,16H,2,5-6,10-11H2,1,3-4H3/b8-7+,12-9-/t14-/m0/s1 |
| InChI Key | IMXZGMHVWXWJPL-VZTBNBETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2Z,4E)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dien-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2z4e-5-1r-22-dimethyl-6-methylidenecyclohexyl-3-methylpenta-24-dien-1-ol.jpg "2D Structure of (2Z,4E)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dien-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.9071 | 90.71% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.8272 | 82.72% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | - | 0.5161 | 51.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7855 | 78.55% |
| P-glycoprotein inhibitior | - | 0.9329 | 93.29% |
| P-glycoprotein substrate | - | 0.8666 | 86.66% |
| CYP3A4 substrate | + | 0.5170 | 51.70% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.7614 | 76.14% |
| CYP2C9 inhibition | - | 0.8880 | 88.80% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.8876 | 88.76% |
| CYP2C8 inhibition | - | 0.7570 | 75.70% |
| CYP inhibitory promiscuity | - | 0.7651 | 76.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.8702 | 87.02% |
| Eye irritation | - | 0.8263 | 82.63% |
| Skin irritation | + | 0.6177 | 61.77% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6659 | 66.59% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | + | 0.8102 | 81.02% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5556 | 55.56% |
| Acute Oral Toxicity (c) | III | 0.8933 | 89.33% |
| Estrogen receptor binding | - | 0.8341 | 83.41% |
| Androgen receptor binding | - | 0.8113 | 81.13% |
| Thyroid receptor binding | - | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | - | 0.6186 | 61.86% |
| Aromatase binding | - | 0.7021 | 70.21% |
| PPAR gamma | - | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.9164 | 91.64% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.82% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.44% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.48% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.10% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162957223 |
| LOTUS | LTS0011929 |
| wikiData | Q105115992 |