Trichodone B
| Internal ID | a1db0f42-e417-4c79-8fde-a4be6b84d66a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-10(6-8-14(17)15(3,4)18)12-7-5-11(2)13(16)9-12/h5,10,12,14,17-18H,6-9H2,1-4H3/t10-,12+,14+/m1/s1 |
| InChI Key | VNBYKHYGJHIDKK-OSMZGAPFSA-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) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (5S)-5-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-2-methylcyclohex-2-en-1-one |
| (5S)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2-methylcyclohex-2-en-1-one |
| RefChem:191187 |
| CHEBI:227119 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6207 | 62.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8661 | 86.61% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9695 | 96.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein substrate | - | 0.7706 | 77.06% |
| CYP3A4 substrate | - | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.8076 | 80.76% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.9003 | 90.03% |
| CYP2C8 inhibition | - | 0.9374 | 93.74% |
| CYP inhibitory promiscuity | - | 0.9169 | 91.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8367 | 83.67% |
| Skin irritation | + | 0.5213 | 52.13% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5061 | 50.61% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6909 | 69.09% |
| skin sensitisation | + | 0.6449 | 64.49% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6318 | 63.18% |
| Acute Oral Toxicity (c) | III | 0.7083 | 70.83% |
| Estrogen receptor binding | - | 0.8069 | 80.69% |
| Androgen receptor binding | - | 0.7088 | 70.88% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.5377 | 53.77% |
| Aromatase binding | - | 0.7803 | 78.03% |
| PPAR gamma | - | 0.7210 | 72.10% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 | 97.30% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.31% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.44% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.34% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.06% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.52% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.87% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.96% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.54% | 97.79% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.12% | 93.18% |
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 | 139587949 |
| LOTUS | LTS0069739 |
| wikiData | Q105289492 |