1-[(5,5,8a-Trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | 3017b5ed-3f13-4262-a02f-d2e38808c152 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | CC1(C2CCC(=C)C(C2(CCC1=O)C)CC34C(O3)C(C(=CC4=O)CO)O)C |
| SMILES (Isomeric) | CC1(C2CCC(=C)C(C2(CCC1=O)C)CC34C(O3)C(C(=CC4=O)CO)O)C |
| InChI | InChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3 |
| InChI Key | ZJZYSAJQOPJREK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[(5,5,8a-Trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d4dea280-8590-11ee-b7ae-cf9a4d7e2ecf.jpg "2D Structure of 1-[(5,5,8a-Trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | - | 0.5310 | 53.10% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8608 | 86.08% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.5685 | 56.85% |
| BSEP inhibitior | - | 0.6309 | 63.09% |
| P-glycoprotein inhibitior | - | 0.7985 | 79.85% |
| P-glycoprotein substrate | - | 0.7274 | 72.74% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.6831 | 68.31% |
| CYP2C9 inhibition | - | 0.6464 | 64.64% |
| CYP2C19 inhibition | - | 0.8180 | 81.80% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.7967 | 79.67% |
| CYP2C8 inhibition | - | 0.6444 | 64.44% |
| CYP inhibitory promiscuity | - | 0.8837 | 88.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7169 | 71.69% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.6183 | 61.83% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4688 | 46.88% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6999 | 69.99% |
| skin sensitisation | - | 0.8207 | 82.07% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4946 | 49.46% |
| Acute Oral Toxicity (c) | III | 0.6518 | 65.18% |
| Estrogen receptor binding | + | 0.7795 | 77.95% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.6728 | 67.28% |
| Glucocorticoid receptor binding | + | 0.8289 | 82.89% |
| Aromatase binding | + | 0.6383 | 63.83% |
| PPAR gamma | + | 0.5200 | 52.00% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 96.01% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.63% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.88% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.36% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.99% | 93.04% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.95% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.18% | 96.09% |
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 | 131751020 |
| LOTUS | LTS0031193 |
| wikiData | Q104202479 |