7-Hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | 0e0a39d0-0ea3-4dfa-87c9-804dfdd2c35c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 |
| InChI Key | AOEKZWCEBPJREY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8363 | 83.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5672 | 56.72% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein substrate | - | 0.6405 | 64.05% |
| CYP3A4 substrate | + | 0.5802 | 58.02% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.6250 | 62.50% |
| CYP2C9 inhibition | - | 0.8975 | 89.75% |
| CYP2C19 inhibition | - | 0.7703 | 77.03% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.9088 | 90.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8513 | 85.13% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8221 | 82.21% |
| Skin irritation | + | 0.5496 | 54.96% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4555 | 45.55% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | + | 0.6121 | 61.21% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6197 | 61.97% |
| Acute Oral Toxicity (c) | III | 0.7542 | 75.42% |
| Estrogen receptor binding | - | 0.6358 | 63.58% |
| Androgen receptor binding | + | 0.6098 | 60.98% |
| Thyroid receptor binding | - | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | - | 0.6018 | 60.18% |
| Aromatase binding | + | 0.5996 | 59.96% |
| PPAR gamma | - | 0.8419 | 84.19% |
| Honey bee toxicity | - | 0.7883 | 78.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 97.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.52% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.08% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.30% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.14% | 89.00% |
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 | 60208894 |
| LOTUS | LTS0055443 |
| wikiData | Q103816282 |