Trichodermatide C
| Internal ID | 59d7a258-14f3-4910-bb1b-535ea0a74661 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2S,6S)-2-[(E)-hept-1-enyl]-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-2-3-4-5-6-7-12-8-9-13-15(19-12)11-10-14(17)16(13)18/h6-7,12,14,17H,2-5,8-11H2,1H3/b7-6+/t12-,14+/m1/s1 |
| InChI Key | MFOTXJRHYJMHKH-WDYNUWJLSA-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 | 3.40 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (2S,6S)-2-[(E)-hept-1-enyl]-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| (2S,6S)-2-((E)-hept-1-enyl)-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| RefChem:191157 |
| 1004302-95-7 |
| CHEBI:210173 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.5221 | 52.21% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5197 | 51.97% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7802 | 78.02% |
| BSEP inhibitior | + | 0.5628 | 56.28% |
| P-glycoprotein inhibitior | - | 0.8987 | 89.87% |
| P-glycoprotein substrate | - | 0.7602 | 76.02% |
| CYP3A4 substrate | + | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.5866 | 58.66% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | - | 0.7814 | 78.14% |
| CYP2C8 inhibition | - | 0.8885 | 88.85% |
| CYP inhibitory promiscuity | - | 0.7978 | 79.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6065 | 60.65% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.6644 | 66.44% |
| Skin irritation | + | 0.5160 | 51.60% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4194 | 41.94% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7367 | 73.67% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6871 | 68.71% |
| Acute Oral Toxicity (c) | III | 0.4038 | 40.38% |
| Estrogen receptor binding | + | 0.7603 | 76.03% |
| Androgen receptor binding | + | 0.5378 | 53.78% |
| Thyroid receptor binding | - | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.8653 | 86.53% |
| Aromatase binding | - | 0.6268 | 62.68% |
| PPAR gamma | + | 0.7688 | 76.88% |
| Honey bee toxicity | - | 0.9508 | 95.08% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6213 | 62.13% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 | 95.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.16% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.90% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.00% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.07% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.17% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.05% | 89.63% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.76% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.22% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.05% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.86% | 94.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.79% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.18% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.10% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 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 | 24777080 |
| LOTUS | LTS0001942 |
| wikiData | Q105162901 |