10-(4-Hydroxypentanoyl)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one
| Internal ID | 9e45260d-0f87-4b03-adab-8cc1def74801 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 10-(4-hydroxypentanoyl)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O3/c1-12-6-9-17(21)13(2)5-8-16-15(12)11-19(16,4)18(22)10-7-14(3)20/h13-16,20H,1,5-11H2,2-4H3 |
| InChI Key | DEVSVQNOYWLYHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-(4-Hydroxypentanoyl)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-4-hydroxypentanoyl-610-dimethyl-2-methylidenebicyclo720undecan-5-one.jpg "2D Structure of 10-(4-Hydroxypentanoyl)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.6322 | 63.22% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7106 | 71.06% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | - | 0.3632 | 36.32% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6683 | 66.83% |
| P-glycoprotein inhibitior | - | 0.7818 | 78.18% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.6422 | 64.22% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | + | 0.5773 | 57.73% |
| CYP2C9 inhibition | - | 0.8609 | 86.09% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.8685 | 86.85% |
| CYP2C8 inhibition | - | 0.8658 | 86.58% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6076 | 60.76% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8591 | 85.91% |
| Skin irritation | + | 0.5554 | 55.54% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7325 | 73.25% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5166 | 51.66% |
| skin sensitisation | + | 0.5264 | 52.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7878 | 78.78% |
| Acute Oral Toxicity (c) | III | 0.6400 | 64.00% |
| Estrogen receptor binding | + | 0.5547 | 55.47% |
| Androgen receptor binding | - | 0.5251 | 52.51% |
| Thyroid receptor binding | + | 0.6508 | 65.08% |
| Glucocorticoid receptor binding | + | 0.7828 | 78.28% |
| Aromatase binding | - | 0.6181 | 61.81% |
| PPAR gamma | - | 0.6210 | 62.10% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 97.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.20% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.43% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.59% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.83% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.21% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.28% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.25% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.90% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.79% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74430092 |
| LOTUS | LTS0087859 |
| wikiData | Q104977560 |