8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
| Internal ID | 26e789a9-2603-4cf3-be79-882c3dc8c2a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NOS/c1-12(2)16(18)9-8-14(3)6-5-7-15(4,17-11-19)13(14)10-16/h13,18H,1,5-10H2,2-4H3 |
| InChI Key | KKOPPOVHLGSDFF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NOS |
| Molecular Weight | 279.40 g/mol |
| Exact Mass | 279.16568559 g/mol |
| Topological Polar Surface Area (TPSA) | 64.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7211 | 72.11% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5368 | 53.68% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7827 | 78.27% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.7816 | 78.16% |
| CYP3A4 substrate | + | 0.5716 | 57.16% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7663 | 76.63% |
| CYP3A4 inhibition | - | 0.6373 | 63.73% |
| CYP2C9 inhibition | - | 0.7293 | 72.93% |
| CYP2C19 inhibition | - | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | - | 0.7459 | 74.59% |
| CYP2C8 inhibition | - | 0.8419 | 84.19% |
| CYP inhibitory promiscuity | - | 0.6132 | 61.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.6923 | 69.23% |
| Skin irritation | - | 0.6212 | 62.12% |
| Skin corrosion | - | 0.8756 | 87.56% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6554 | 65.54% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.6609 | 66.09% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6598 | 65.98% |
| Acute Oral Toxicity (c) | III | 0.6207 | 62.07% |
| Estrogen receptor binding | - | 0.5894 | 58.94% |
| Androgen receptor binding | - | 0.6161 | 61.61% |
| Thyroid receptor binding | + | 0.6072 | 60.72% |
| Glucocorticoid receptor binding | - | 0.6412 | 64.12% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7166 | 71.66% |
| Honey bee toxicity | - | 0.7330 | 73.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 95.22% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.65% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.64% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.57% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.32% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.69% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.53% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.99% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.43% | 97.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.36% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74399817 |
| LOTUS | LTS0044018 |
| wikiData | Q105142293 |