Trichodermaketone D
| Internal ID | 1d8553dd-721a-48a9-9066-bb4e6f79f0c7 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,7R)-7-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one |
| SMILES (Canonical) | CCCCCCC=CC1CC2=C(O1)C(CCC2=O)O |
| SMILES (Isomeric) | CCCCCC/C=C/[C@H]1CC2=C(O1)[C@@H](CCC2=O)O |
| InChI | InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-14(17)9-10-15(18)16(13)19-12/h7-8,12,15,18H,2-6,9-11H2,1H3/b8-7+/t12-,15+/m0/s1 |
| InChI Key | CPAQHEJNJNOQTQ-RMRLKUHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (2R,7R)-7-hydroxy-2-((E)-oct-1-enyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one |
| (2R,7R)-7-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one |
| RefChem:191129 |
| CHEMBL1098164 |
| CHEBI:200869 |
| (2R,7R)-7-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzouran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5780 | 57.80% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5608 | 56.08% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6320 | 63.20% |
| BSEP inhibitior | - | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | - | 0.9134 | 91.34% |
| P-glycoprotein substrate | - | 0.6948 | 69.48% |
| CYP3A4 substrate | + | 0.5141 | 51.41% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.5618 | 56.18% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.5998 | 59.98% |
| CYP2C8 inhibition | - | 0.8227 | 82.27% |
| CYP inhibitory promiscuity | - | 0.7092 | 70.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5320 | 53.20% |
| Eye corrosion | - | 0.9619 | 96.19% |
| Eye irritation | - | 0.8252 | 82.52% |
| Skin irritation | + | 0.5360 | 53.60% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5542 | 55.42% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7108 | 71.08% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.3899 | 38.99% |
| Estrogen receptor binding | + | 0.6453 | 64.53% |
| Androgen receptor binding | - | 0.5575 | 55.75% |
| Thyroid receptor binding | + | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | + | 0.6695 | 66.95% |
| Aromatase binding | - | 0.8139 | 81.39% |
| PPAR gamma | + | 0.7894 | 78.94% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7875 | 78.75% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 96.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.34% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.08% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.88% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.52% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.28% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.71% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.27% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.08% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.79% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.66% | 98.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.59% | 99.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.00% | 99.23% |
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 | 46833710 |
| LOTUS | LTS0013084 |
| wikiData | Q77280441 |