gamma-Humulen-9-one
| Internal ID | 86104f03-f292-4ee1-8800-54506de76678 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,7E)-2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one |
| SMILES (Canonical) | CC1=CCCC(=C)C=CC(CCC1=O)(C)C |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)/C=C/C(CCC1=O)(C)C |
| InChI | InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3/b10-8+,13-7+ |
| InChI Key | STWOXFRHRGEHEV-YJDDGFGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (E,E)-2,9,9-Trimethyl-6-methylene-2,7-cycloundecadien-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.9507 | 95.07% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4256 | 42.56% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | - | 0.3642 | 36.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6347 | 63.47% |
| P-glycoprotein inhibitior | - | 0.9302 | 93.02% |
| P-glycoprotein substrate | - | 0.9461 | 94.61% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.9018 | 90.18% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.7718 | 77.18% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.6604 | 66.04% |
| CYP2C8 inhibition | - | 0.9144 | 91.44% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5103 | 51.03% |
| Eye corrosion | - | 0.8986 | 89.86% |
| Eye irritation | + | 0.8920 | 89.20% |
| Skin irritation | + | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | + | 0.9099 | 90.99% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7575 | 75.75% |
| Acute Oral Toxicity (c) | III | 0.7885 | 78.85% |
| Estrogen receptor binding | - | 0.9110 | 91.10% |
| Androgen receptor binding | - | 0.7912 | 79.12% |
| Thyroid receptor binding | - | 0.7570 | 75.70% |
| Glucocorticoid receptor binding | - | 0.8294 | 82.94% |
| Aromatase binding | - | 0.6289 | 62.89% |
| PPAR gamma | - | 0.7488 | 74.88% |
| Honey bee toxicity | - | 0.8838 | 88.38% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.01% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.36% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.23% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.24% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163184517 |
| LOTUS | LTS0060496 |
| wikiData | Q105260645 |