Trichodermaketone A
| Internal ID | 60da4406-a728-460a-bae5-01e0296ba8b7 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (2S,3R,3aR,5R,8bR)-2-hexyl-3,5-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one |
| SMILES (Canonical) | CCCCCCC1C(C2C(O1)C3=C(O2)C(CCC3=O)O)O |
| SMILES (Isomeric) | CCCCCC[C@H]1[C@H]([C@@H]2[C@H](O1)C3=C(O2)[C@@H](CCC3=O)O)O |
| InChI | InChI=1S/C16H24O5/c1-2-3-4-5-6-11-13(19)16-15(20-11)12-9(17)7-8-10(18)14(12)21-16/h10-11,13,15-16,18-19H,2-8H2,1H3/t10-,11+,13-,15-,16-/m1/s1 |
| InChI Key | NZILGJJOROLVAH-VUBORPHZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (2S,3R,3aR,5R,8bR)-2-hexyl-3,5-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo(3,2-b)(1)benzofuran-8-one |
| (2S,3R,3aR,5R,8bR)-2-hexyl-3,5-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one |
| RefChem:191126 |
| CHEMBL1097487 |
| CHEBI:199999 |
| (2S,3R,3aR,5R,8bR)-2-hexyl-3,5-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-uro[3,2-b][1]benzouran-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7501 | 75.01% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7385 | 73.85% |
| BSEP inhibitior | - | 0.9482 | 94.82% |
| P-glycoprotein inhibitior | - | 0.8962 | 89.62% |
| P-glycoprotein substrate | - | 0.7958 | 79.58% |
| CYP3A4 substrate | + | 0.5454 | 54.54% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8431 | 84.31% |
| CYP3A4 inhibition | - | 0.6221 | 62.21% |
| CYP2C9 inhibition | - | 0.8657 | 86.57% |
| CYP2C19 inhibition | - | 0.7485 | 74.85% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.6633 | 66.33% |
| CYP2C8 inhibition | - | 0.8426 | 84.26% |
| CYP inhibitory promiscuity | - | 0.7609 | 76.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4640 | 46.40% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.7645 | 76.45% |
| Skin irritation | + | 0.5436 | 54.36% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7764 | 77.64% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5141 | 51.41% |
| skin sensitisation | - | 0.8119 | 81.19% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5265 | 52.65% |
| Acute Oral Toxicity (c) | II | 0.4292 | 42.92% |
| Estrogen receptor binding | + | 0.6317 | 63.17% |
| Androgen receptor binding | + | 0.5512 | 55.12% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7491 | 74.91% |
| Aromatase binding | - | 0.8189 | 81.89% |
| PPAR gamma | + | 0.5596 | 55.96% |
| Honey bee toxicity | - | 0.9753 | 97.53% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 96.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.63% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.35% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.68% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.58% | 92.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
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 | 46833401 |
| LOTUS | LTS0268257 |
| wikiData | Q75068803 |