1-(Hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
| Internal ID | ea9d08d3-81f0-47f5-b653-f7911c3e9ae3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | 1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3 |
| InChI Key | LIVASJQCBXDCNE-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 | 2.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-(Hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-hydroxymethyl-177a-trimethyl-1a45677b-hexahydrocyclopropaanaphthalen-2-one.jpg "2D Structure of 1-(Hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9334 | 93.34% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5342 | 53.42% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8394 | 83.94% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein substrate | - | 0.8237 | 82.37% |
| CYP3A4 substrate | + | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.7367 | 73.67% |
| CYP2C19 inhibition | - | 0.7167 | 71.67% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.5660 | 56.60% |
| CYP2C8 inhibition | - | 0.8721 | 87.21% |
| CYP inhibitory promiscuity | - | 0.7576 | 75.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6020 | 60.20% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8718 | 87.18% |
| Skin irritation | - | 0.6098 | 60.98% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6298 | 62.98% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5170 | 51.70% |
| skin sensitisation | - | 0.5736 | 57.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5877 | 58.77% |
| Acute Oral Toxicity (c) | III | 0.7805 | 78.05% |
| Estrogen receptor binding | - | 0.6093 | 60.93% |
| Androgen receptor binding | + | 0.6412 | 64.12% |
| Thyroid receptor binding | - | 0.5406 | 54.06% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6078 | 60.78% |
| PPAR gamma | - | 0.7734 | 77.34% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.31% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.44% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.91% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162933454 |
| LOTUS | LTS0056866 |
| wikiData | Q104170985 |