(4E,6R,7R)-4-Methyl-6-hydroxy-7-(1-hydroxy-1-methylethyl)-10-methylene-4-cyclodecene-1-one
| Internal ID | 077af23a-51e2-453f-9b9e-df9ee81751d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (4E,6R,7R)-6-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-4-en-1-one |
| SMILES (Canonical) | CC1=CC(C(CCC(=C)C(=O)CC1)C(C)(C)O)O |
| SMILES (Isomeric) | C/C/1=C\[C@H]([C@@H](CCC(=C)C(=O)CC1)C(C)(C)O)O |
| InChI | InChI=1S/C15H24O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h9,12,14,17-18H,2,5-8H2,1,3-4H3/b10-9+/t12-,14-/m1/s1 |
| InChI Key | CNCPXZRRBSJMCY-SNYUGRAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.8377 | 83.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7342 | 73.42% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9557 | 95.57% |
| OATP1B3 inhibitior | + | 0.8458 | 84.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7244 | 72.44% |
| P-glycoprotein inhibitior | - | 0.9082 | 90.82% |
| P-glycoprotein substrate | - | 0.9239 | 92.39% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.6898 | 68.98% |
| CYP2C9 inhibition | - | 0.6582 | 65.82% |
| CYP2C19 inhibition | - | 0.7237 | 72.37% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.6518 | 65.18% |
| CYP2C8 inhibition | - | 0.8722 | 87.22% |
| CYP inhibitory promiscuity | - | 0.8415 | 84.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5798 | 57.98% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.5421 | 54.21% |
| Skin irritation | + | 0.5496 | 54.96% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4739 | 47.39% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5258 | 52.58% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5118 | 51.18% |
| Acute Oral Toxicity (c) | III | 0.4422 | 44.22% |
| Estrogen receptor binding | - | 0.5316 | 53.16% |
| Androgen receptor binding | - | 0.7324 | 73.24% |
| Thyroid receptor binding | + | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | + | 0.5535 | 55.35% |
| Aromatase binding | - | 0.7424 | 74.24% |
| PPAR gamma | + | 0.5849 | 58.49% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.37% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.12% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.73% | 90.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.52% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.72% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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