4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
| Internal ID | 0aa66a6b-9804-4126-882d-1a60080b9ceb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3 |
| InChI Key | PSGJCHLXOJTCGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca928a70-8647-11ee-b3bf-5936743458f8.jpg "2D Structure of 4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5274 | 52.74% |
| Blood Brain Barrier | + | 0.6105 | 61.05% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6193 | 61.93% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6764 | 67.64% |
| BSEP inhibitior | - | 0.9747 | 97.47% |
| P-glycoprotein inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.7640 | 76.40% |
| CYP3A4 substrate | + | 0.5877 | 58.77% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.6207 | 62.07% |
| CYP2C9 inhibition | - | 0.7933 | 79.33% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.7411 | 74.11% |
| CYP2C8 inhibition | - | 0.8707 | 87.07% |
| CYP inhibitory promiscuity | - | 0.8773 | 87.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6365 | 63.65% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.6164 | 61.64% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7573 | 75.73% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5908 | 59.08% |
| skin sensitisation | - | 0.7748 | 77.48% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6386 | 63.86% |
| Acute Oral Toxicity (c) | III | 0.5518 | 55.18% |
| Estrogen receptor binding | + | 0.7245 | 72.45% |
| Androgen receptor binding | + | 0.5839 | 58.39% |
| Thyroid receptor binding | + | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.6996 | 69.96% |
| Aromatase binding | - | 0.5160 | 51.60% |
| PPAR gamma | - | 0.6284 | 62.84% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8883 | 88.83% |
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 | 96.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.16% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049686 |
| LOTUS | LTS0123919 |
| wikiData | Q104195351 |