11-hydroxy-1(10)E,5E-germacradien-2-one
| Internal ID | 596f661e-f051-40d3-b7f7-4de1ab6758c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (2E,6R,7E,9S)-6-(2-hydroxypropan-2-yl)-3,9-dimethylcyclodeca-2,7-dien-1-one |
| SMILES (Canonical) | CC1CC(=O)C=C(CCC(C=C1)C(C)(C)O)C |
| SMILES (Isomeric) | C[C@H]\1CC(=O)/C=C(/CC[C@H](/C=C1)C(C)(C)O)\C |
| InChI | InChI=1S/C15H24O2/c1-11-5-7-13(15(3,4)17)8-6-12(2)10-14(16)9-11/h5,7,10-11,13,17H,6,8-9H2,1-4H3/b7-5+,12-10+/t11-,13+/m1/s1 |
| InChI Key | NRZAKJLNYYCGMN-HQQDGWKISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7709 | 77.09% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6986 | 69.86% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6805 | 68.05% |
| P-glycoprotein inhibitior | - | 0.9555 | 95.55% |
| P-glycoprotein substrate | - | 0.8180 | 81.80% |
| CYP3A4 substrate | - | 0.5065 | 50.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.7541 | 75.41% |
| CYP2C19 inhibition | - | 0.7397 | 73.97% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.6937 | 69.37% |
| CYP2C8 inhibition | - | 0.9156 | 91.56% |
| CYP inhibitory promiscuity | - | 0.9003 | 90.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.5378 | 53.78% |
| Eye corrosion | - | 0.9270 | 92.70% |
| Eye irritation | - | 0.8047 | 80.47% |
| Skin irritation | + | 0.7076 | 70.76% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6040 | 60.40% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6765 | 67.65% |
| skin sensitisation | + | 0.8049 | 80.49% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7153 | 71.53% |
| Acute Oral Toxicity (c) | III | 0.7886 | 78.86% |
| Estrogen receptor binding | - | 0.9015 | 90.15% |
| Androgen receptor binding | - | 0.6282 | 62.82% |
| Thyroid receptor binding | - | 0.4918 | 49.18% |
| Glucocorticoid receptor binding | - | 0.6013 | 60.13% |
| Aromatase binding | - | 0.8688 | 86.88% |
| PPAR gamma | - | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.9353 | 93.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8608 | 86.08% |
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 | 97.28% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.44% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.61% | 96.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.25% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.07% | 90.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.12% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.46% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591589 |
| LOTUS | LTS0023215 |
| wikiData | Q105184921 |