5-Ethenyl-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ol
| Internal ID | 2fc80d95-e829-4bcb-9178-77bda5c994c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-ethenyl-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ol |
| SMILES (Canonical) | CC1CCC2(C1(CCC(C2C)(C=C)O)C)C |
| SMILES (Isomeric) | CC1CCC2(C1(CCC(C2C)(C=C)O)C)C |
| InChI | InChI=1S/C15H26O/c1-6-15(16)10-9-13(4)11(2)7-8-14(13,5)12(15)3/h6,11-12,16H,1,7-10H2,2-5H3 |
| InChI Key | TUCSIUBDOHTKKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6115 | 61.15% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6520 | 65.20% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.8365 | 83.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.9347 | 93.47% |
| CYP3A4 substrate | + | 0.5434 | 54.34% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8785 | 87.85% |
| CYP2C9 inhibition | - | 0.7858 | 78.58% |
| CYP2C19 inhibition | - | 0.7578 | 75.78% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.5607 | 56.07% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | - | 0.9601 | 96.01% |
| Eye irritation | + | 0.7493 | 74.93% |
| Skin irritation | + | 0.7864 | 78.64% |
| Skin corrosion | - | 0.9066 | 90.66% |
| Ames mutagenesis | - | 0.8454 | 84.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5661 | 56.61% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5914 | 59.14% |
| skin sensitisation | + | 0.6283 | 62.83% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5970 | 59.70% |
| Acute Oral Toxicity (c) | III | 0.8274 | 82.74% |
| Estrogen receptor binding | - | 0.8158 | 81.58% |
| Androgen receptor binding | - | 0.5715 | 57.15% |
| Thyroid receptor binding | - | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | - | 0.7936 | 79.36% |
| Aromatase binding | - | 0.6099 | 60.99% |
| PPAR gamma | - | 0.8642 | 86.42% |
| Honey bee toxicity | - | 0.8301 | 83.01% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.85% | 91.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.11% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.64% | 91.49% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.27% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.64% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.52% | 89.05% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.45% | 95.52% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.42% | 96.43% |
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 | 85348997 |
| LOTUS | LTS0243733 |
| wikiData | Q105264667 |