(5S,8R)-4-methoxy-2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
| Internal ID | 33d5fedc-366a-4e35-882b-bd176e1894bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5S,8R)-4-methoxy-2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol |
| SMILES (Canonical) | CC1CCC(C2=C(C(=CC(=C12)OC)C)O)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C2=C(C(=CC(=C12)OC)C)O)C(C)C |
| InChI | InChI=1S/C16H24O2/c1-9(2)12-7-6-10(3)14-13(18-5)8-11(4)16(17)15(12)14/h8-10,12,17H,6-7H2,1-5H3/t10-,12+/m0/s1 |
| InChI Key | SFVVMIZQMBRKSA-CMPLNLGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.36 g/mol |
| Exact Mass | 248.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8720 | 87.20% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7529 | 75.29% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | - | 0.9203 | 92.03% |
| P-glycoprotein substrate | - | 0.6001 | 60.01% |
| CYP3A4 substrate | - | 0.5054 | 50.54% |
| CYP2C9 substrate | + | 0.7735 | 77.35% |
| CYP2D6 substrate | + | 0.5219 | 52.19% |
| CYP3A4 inhibition | - | 0.9042 | 90.42% |
| CYP2C9 inhibition | - | 0.5974 | 59.74% |
| CYP2C19 inhibition | - | 0.5344 | 53.44% |
| CYP2D6 inhibition | - | 0.8810 | 88.10% |
| CYP1A2 inhibition | + | 0.9190 | 91.90% |
| CYP2C8 inhibition | - | 0.8096 | 80.96% |
| CYP inhibitory promiscuity | - | 0.6555 | 65.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7332 | 73.32% |
| Carcinogenicity (trinary) | Non-required | 0.5648 | 56.48% |
| Eye corrosion | - | 0.9572 | 95.72% |
| Eye irritation | - | 0.6901 | 69.01% |
| Skin irritation | - | 0.5834 | 58.34% |
| Skin corrosion | - | 0.7966 | 79.66% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3720 | 37.20% |
| Micronuclear | - | 0.8941 | 89.41% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6140 | 61.40% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9500 | 95.00% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | - | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.6794 | 67.94% |
| Thyroid receptor binding | + | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8879 | 88.79% |
| PPAR gamma | - | 0.6783 | 67.83% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 95.23% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.17% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.68% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.03% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.58% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.16% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.33% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.30% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.21% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.41% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.30% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.58% | 91.03% |
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 | 14191774 |
| LOTUS | LTS0022041 |
| wikiData | Q105252066 |