(2S,4S,5S,7S)-2,11-dihydroxyeremophil-9-en-8-one
| Internal ID | 05cc7747-3bba-4bf5-8bf0-605f6af3a967 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (3S,4aS,5S,7S)-7-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-5-11(16)6-10-7-13(17)12(14(2,3)18)8-15(9,10)4/h7,9,11-12,16,18H,5-6,8H2,1-4H3/t9-,11-,12+,15-/m0/s1 |
| InChI Key | BKVUVOHZOYNWHJ-BTABJRDXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3S,4aS,5S,7S)-7-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| RefChem:69030 |
| CHEBI:215977 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8929 | 89.29% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7944 | 79.44% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein substrate | - | 0.6845 | 68.45% |
| CYP3A4 substrate | + | 0.5994 | 59.94% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.8496 | 84.96% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.9129 | 91.29% |
| CYP2C8 inhibition | - | 0.8315 | 83.15% |
| CYP inhibitory promiscuity | - | 0.8672 | 86.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8713 | 87.13% |
| Carcinogenicity (trinary) | Non-required | 0.4693 | 46.93% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7504 | 75.04% |
| Skin irritation | - | 0.5513 | 55.13% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5509 | 55.09% |
| skin sensitisation | + | 0.5291 | 52.91% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7657 | 76.57% |
| Acute Oral Toxicity (c) | I | 0.5987 | 59.87% |
| Estrogen receptor binding | - | 0.7300 | 73.00% |
| Androgen receptor binding | + | 0.5288 | 52.88% |
| Thyroid receptor binding | + | 0.5438 | 54.38% |
| Glucocorticoid receptor binding | - | 0.5802 | 58.02% |
| Aromatase binding | - | 0.6442 | 64.42% |
| PPAR gamma | - | 0.8399 | 83.99% |
| Honey bee toxicity | - | 0.8207 | 82.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 98.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.28% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.19% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.21% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.30% | 96.43% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.86% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591007 |
| LOTUS | LTS0230617 |
| wikiData | Q104937809 |