1(10),4-Germacradiene-2,6,12-triol
| Internal ID | 9690b7ec-838a-4aa8-a386-433d16c16188 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,2E,5S,6E,10S)-10-[(2R)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-2,6-diene-1,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-10-4-5-14(12(3)9-16)15(18)8-11(2)7-13(17)6-10/h6,8,12-18H,4-5,7,9H2,1-3H3/b10-6+,11-8+/t12-,13+,14-,15-/m0/s1 |
| InChI Key | UYYRKGKEJKOKEQ-QRWKESCNSA-N |
| Popularity | 2 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 | 1.10 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| RefChem:70689 |
| CHEMBL487790 |
| CHEBI:220916 |
| (1R,2E,5S,6E,10S)-10-[(2R)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-2,6-diene-1,5-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.7667 | 76.67% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6774 | 67.74% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6778 | 67.78% |
| BSEP inhibitior | - | 0.7987 | 79.87% |
| P-glycoprotein inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein substrate | - | 0.8419 | 84.19% |
| CYP3A4 substrate | - | 0.5591 | 55.91% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | - | 0.7384 | 73.84% |
| CYP3A4 inhibition | + | 0.5978 | 59.78% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8281 | 82.81% |
| CYP2D6 inhibition | - | 0.8446 | 84.46% |
| CYP1A2 inhibition | - | 0.6636 | 66.36% |
| CYP2C8 inhibition | - | 0.9403 | 94.03% |
| CYP inhibitory promiscuity | - | 0.8335 | 83.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.7118 | 71.18% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7130 | 71.30% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4000 | 40.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6787 | 67.87% |
| skin sensitisation | - | 0.5690 | 56.90% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4851 | 48.51% |
| Acute Oral Toxicity (c) | III | 0.7213 | 72.13% |
| Estrogen receptor binding | - | 0.7370 | 73.70% |
| Androgen receptor binding | - | 0.5473 | 54.73% |
| Thyroid receptor binding | - | 0.5060 | 50.60% |
| Glucocorticoid receptor binding | - | 0.6022 | 60.22% |
| Aromatase binding | - | 0.7309 | 73.09% |
| PPAR gamma | - | 0.8071 | 80.71% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8936 | 89.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.40% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.04% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.64% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.97% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21606666 |
| LOTUS | LTS0164594 |
| wikiData | Q77569641 |