(1S,2S,4aR,5S)-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7-hexahydronaphthalene-1,2-diol
| Internal ID | 8e9d11bf-684f-4578-ba1c-457070b82a86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,4aR,5S)-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7-hexahydronaphthalene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NO2S/c1-10(2)11-5-7-15(3,17-9-20)12-6-8-16(4,19)14(18)13(11)12/h10,12,14,18-19H,5-8H2,1-4H3/t12-,14+,15+,16+/m1/s1 |
| InChI Key | KMKVJTMIHMKYBS-OEAJRASXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NO2S |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.16060021 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.5634 | 56.34% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4613 | 46.13% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | - | 0.8655 | 86.55% |
| P-glycoprotein substrate | - | 0.8211 | 82.11% |
| CYP3A4 substrate | + | 0.5492 | 54.92% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.7503 | 75.03% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.6057 | 60.57% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.7506 | 75.06% |
| CYP2C8 inhibition | - | 0.8855 | 88.55% |
| CYP inhibitory promiscuity | + | 0.5083 | 50.83% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5756 | 57.56% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.6367 | 63.67% |
| Skin irritation | - | 0.6611 | 66.11% |
| Skin corrosion | - | 0.9012 | 90.12% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5497 | 54.97% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6002 | 60.02% |
| skin sensitisation | - | 0.7248 | 72.48% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6565 | 65.65% |
| Acute Oral Toxicity (c) | III | 0.6135 | 61.35% |
| Estrogen receptor binding | - | 0.5131 | 51.31% |
| Androgen receptor binding | - | 0.5898 | 58.98% |
| Thyroid receptor binding | + | 0.5992 | 59.92% |
| Glucocorticoid receptor binding | - | 0.6191 | 61.91% |
| Aromatase binding | - | 0.5871 | 58.71% |
| PPAR gamma | - | 0.7369 | 73.69% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 | 96.41% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.15% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.88% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.09% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.09% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.17% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.86% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.43% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.69% | 91.79% |
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 | 24862223 |
| LOTUS | LTS0029496 |
| wikiData | Q105143012 |