(3R,4aR,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
| Internal ID | fd0adec1-3efa-4585-89e9-e6e826b220ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (3R,4aR,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-6-12(3)15(14,16)10-13/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m0/s1 |
| InChI Key | LLTYVNOOGNNNPY-GBJTYRQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8132 | 81.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.8378 | 83.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7895 | 78.95% |
| P-glycoprotein inhibitior | - | 0.9486 | 94.86% |
| P-glycoprotein substrate | - | 0.8137 | 81.37% |
| CYP3A4 substrate | + | 0.5311 | 53.11% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.6920 | 69.20% |
| CYP2C9 inhibition | - | 0.7452 | 74.52% |
| CYP2C19 inhibition | - | 0.6314 | 63.14% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | - | 0.8519 | 85.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | + | 0.7564 | 75.64% |
| Skin irritation | + | 0.6580 | 65.80% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.8837 | 88.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6474 | 64.74% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | + | 0.6147 | 61.47% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.8654 | 86.54% |
| Estrogen receptor binding | - | 0.6387 | 63.87% |
| Androgen receptor binding | - | 0.6796 | 67.96% |
| Thyroid receptor binding | - | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | - | 0.5083 | 50.83% |
| Aromatase binding | - | 0.5447 | 54.47% |
| PPAR gamma | - | 0.7999 | 79.99% |
| Honey bee toxicity | - | 0.8834 | 88.34% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 99.09% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.06% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.75% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.42% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.65% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.21% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.53% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.99% | 95.38% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.73% | 91.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.76% | 97.05% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.11% | 89.05% |
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 | 162933674 |
| LOTUS | LTS0014696 |
| wikiData | Q105153721 |