1-[(1R,2R,3aS,4S,7S,7aS)-1,7a-dihydroxy-4-isothiocyanato-4-methyl-7-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]ethanone
| Internal ID | 051e7e9b-2ff6-4449-bb0b-d0e002843327 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[(1R,2R,3aS,4S,7S,7aS)-1,7a-dihydroxy-4-isothiocyanato-4-methyl-7-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NO3S/c1-9(2)12-5-6-15(4,17-8-21)13-7-11(10(3)18)14(19)16(12,13)20/h9,11-14,19-20H,5-7H2,1-4H3/t11-,12-,13-,14+,15-,16-/m0/s1 |
| InChI Key | CZXKCKSITMMTPE-CMXYNOPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO3S |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.15551483 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[(1R,2R,3aS,4S,7S,7aS)-1,7a-dihydroxy-4-isothiocyanato-4-methyl-7-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/0ed7b350-822d-11ee-9181-4f7142e14b1e.jpg "2D Structure of 1-[(1R,2R,3aS,4S,7S,7aS)-1,7a-dihydroxy-4-isothiocyanato-4-methyl-7-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6707 | 67.07% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7936 | 79.36% |
| P-glycoprotein inhibitior | - | 0.8529 | 85.29% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.6048 | 60.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7872 | 78.72% |
| CYP3A4 inhibition | - | 0.8740 | 87.40% |
| CYP2C9 inhibition | - | 0.7363 | 73.63% |
| CYP2C19 inhibition | - | 0.7314 | 73.14% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.7017 | 70.17% |
| CYP2C8 inhibition | - | 0.8604 | 86.04% |
| CYP inhibitory promiscuity | - | 0.8181 | 81.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6006 | 60.06% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.8878 | 88.78% |
| Skin irritation | - | 0.6802 | 68.02% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7762 | 77.62% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5615 | 56.15% |
| skin sensitisation | - | 0.7393 | 73.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5075 | 50.75% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.5843 | 58.43% |
| Androgen receptor binding | + | 0.5830 | 58.30% |
| Thyroid receptor binding | + | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | - | 0.6820 | 68.20% |
| Aromatase binding | - | 0.6107 | 61.07% |
| PPAR gamma | - | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.7468 | 74.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 | 94.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.06% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.85% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.60% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.12% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.78% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.50% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.41% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.27% | 85.31% |
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 | 101841266 |
| LOTUS | LTS0177746 |
| wikiData | Q104973249 |