(1R,4E,6R,7R)-4-Methyl-7-(1-hydroxy-1-methylethyl)-10-methylene-4-cyclodecene-1,6-diol
| Internal ID | a4c9de2c-7fda-4a2b-bbb1-6c07e5131b85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,2E,6R,10R)-10-(2-hydroxypropan-2-yl)-3-methyl-7-methylidenecyclodec-2-ene-1,6-diol |
| SMILES (Canonical) | CC1=CC(C(CCC(=C)C(CC1)O)C(C)(C)O)O |
| SMILES (Isomeric) | C/C/1=C\[C@H]([C@@H](CCC(=C)[C@@H](CC1)O)C(C)(C)O)O |
| InChI | InChI=1S/C15H26O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h9,12-14,16-18H,2,5-8H2,1,3-4H3/b10-9+/t12-,13-,14-/m1/s1 |
| InChI Key | VFQLUDQXKLLHAN-ONPCJRBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7308 | 73.08% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5026 | 50.26% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9662 | 96.62% |
| OATP1B3 inhibitior | + | 0.8970 | 89.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8626 | 86.26% |
| P-glycoprotein inhibitior | - | 0.9044 | 90.44% |
| P-glycoprotein substrate | - | 0.8777 | 87.77% |
| CYP3A4 substrate | - | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.7548 | 75.48% |
| CYP2C9 inhibition | - | 0.7161 | 71.61% |
| CYP2C19 inhibition | - | 0.7049 | 70.49% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.7499 | 74.99% |
| CYP2C8 inhibition | - | 0.7836 | 78.36% |
| CYP inhibitory promiscuity | - | 0.8426 | 84.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.7313 | 73.13% |
| Skin irritation | + | 0.5416 | 54.16% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.7383 | 73.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4386 | 43.86% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5589 | 55.89% |
| Acute Oral Toxicity (c) | I | 0.4419 | 44.19% |
| Estrogen receptor binding | - | 0.5425 | 54.25% |
| Androgen receptor binding | - | 0.7331 | 73.31% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.6217 | 62.17% |
| Aromatase binding | - | 0.6513 | 65.13% |
| PPAR gamma | - | 0.5991 | 59.91% |
| Honey bee toxicity | - | 0.9286 | 92.86% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 89.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.54% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.09% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.86% | 90.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.59% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.29% | 99.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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