(1S,4S,4aR,7R)-7-hydroxy-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-3,4a,5,6-tetrahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 3878d81b-d93b-4027-a804-5c11e0f7a011 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4S,4aR,7R)-7-hydroxy-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-3,4a,5,6-tetrahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO3S/c1-11(2)17(14(19)20)8-7-16(4,18-10-22)12-5-6-15(3,21)9-13(12)17/h9,11-12,21H,5-8H2,1-4H3,(H,19,20)/t12-,15-,16+,17+/m1/s1 |
| InChI Key | YRDIFUBGWKWYME-VZEFYGNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H25NO3S |
| Molecular Weight | 323.50 g/mol |
| Exact Mass | 323.15551483 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.5970 | 59.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6410 | 64.10% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9345 | 93.45% |
| P-glycoprotein inhibitior | - | 0.9071 | 90.71% |
| P-glycoprotein substrate | - | 0.7985 | 79.85% |
| CYP3A4 substrate | + | 0.5427 | 54.27% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.7349 | 73.49% |
| CYP2C19 inhibition | - | 0.7007 | 70.07% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.7715 | 77.15% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5738 | 57.38% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8935 | 89.35% |
| Skin irritation | - | 0.6518 | 65.18% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7130 | 71.30% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6345 | 63.45% |
| skin sensitisation | - | 0.7085 | 70.85% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.6410 | 64.10% |
| Estrogen receptor binding | + | 0.6021 | 60.21% |
| Androgen receptor binding | + | 0.5791 | 57.91% |
| Thyroid receptor binding | + | 0.6950 | 69.50% |
| Glucocorticoid receptor binding | + | 0.5732 | 57.32% |
| Aromatase binding | + | 0.5371 | 53.71% |
| PPAR gamma | - | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.9472 | 94.72% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.78% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.48% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.44% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.07% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.02% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.91% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.38% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163106772 |
| LOTUS | LTS0058617 |
| wikiData | Q105352729 |