(6E,10R,11E,13E)-10-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
| Internal ID | 256babc4-7c0f-4470-ba1f-c50eb59fbea5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6E,10R,11E,13E)-10-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-7-17(4)10-8-12-20(6,22)13-9-11-18(5)15-19(21)14-16(2)3/h7-8,10-12,14,22H,1,9,13,15H2,2-6H3/b12-8+,17-10+,18-11+/t20-/m0/s1 |
| InChI Key | WUHOVSGGPXLETP-QEMIWNTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7257 | 72.57% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5728 | 57.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7649 | 76.49% |
| P-glycoprotein inhibitior | - | 0.8266 | 82.66% |
| P-glycoprotein substrate | - | 0.7360 | 73.60% |
| CYP3A4 substrate | + | 0.5749 | 57.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | - | 0.8040 | 80.40% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.6153 | 61.53% |
| CYP2C8 inhibition | - | 0.8579 | 85.79% |
| CYP inhibitory promiscuity | - | 0.8998 | 89.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6648 | 66.48% |
| Eye corrosion | - | 0.7618 | 76.18% |
| Eye irritation | - | 0.7250 | 72.50% |
| Skin irritation | + | 0.7323 | 73.23% |
| Skin corrosion | - | 0.9715 | 97.15% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7919 | 79.19% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8282 | 82.82% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7806 | 78.06% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.8847 | 88.47% |
| Estrogen receptor binding | - | 0.5823 | 58.23% |
| Androgen receptor binding | - | 0.8031 | 80.31% |
| Thyroid receptor binding | + | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | + | 0.6146 | 61.46% |
| Aromatase binding | - | 0.5240 | 52.40% |
| PPAR gamma | + | 0.7841 | 78.41% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.48% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.69% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.53% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.99% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.82% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.78% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.69% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.45% | 96.90% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.26% | 82.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.17% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162880011 |
| LOTUS | LTS0157190 |
| wikiData | Q105313053 |