(4S,5S,7R,8R)-eremophil-9-ene-8,11-diol
| Internal ID | e3a342e1-0640-48ac-a604-c0148d817d44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (2R,3R,4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8,10,12-13,16-17H,5-7,9H2,1-4H3/t10-,12+,13+,15-/m0/s1 |
| InChI Key | VYLHYKHUCVHIKW-ZGFBFQLVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8063 | 80.63% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.8821 | 88.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9156 | 91.56% |
| P-glycoprotein inhibitior | - | 0.9440 | 94.40% |
| P-glycoprotein substrate | - | 0.8527 | 85.27% |
| CYP3A4 substrate | + | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8519 | 85.19% |
| CYP2C9 inhibition | - | 0.6504 | 65.04% |
| CYP2C19 inhibition | - | 0.6013 | 60.13% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.6430 | 64.30% |
| CYP2C8 inhibition | - | 0.7147 | 71.47% |
| CYP inhibitory promiscuity | - | 0.5101 | 51.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5734 | 57.34% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.6571 | 65.71% |
| Skin irritation | - | 0.5427 | 54.27% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6164 | 61.64% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | + | 0.5489 | 54.89% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7042 | 70.42% |
| Acute Oral Toxicity (c) | III | 0.5236 | 52.36% |
| Estrogen receptor binding | - | 0.8210 | 82.10% |
| Androgen receptor binding | - | 0.8138 | 81.38% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | - | 0.6458 | 64.58% |
| Aromatase binding | - | 0.6072 | 60.72% |
| PPAR gamma | - | 0.8004 | 80.04% |
| Honey bee toxicity | - | 0.9299 | 92.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.78% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.28% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.10% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591006 |
| LOTUS | LTS0109201 |
| wikiData | Q105299057 |