Trichocadinin C
| Internal ID | fd8c2d18-cc9e-47e5-9d60-912593c35fcc |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids |
| IUPAC Name | (7R)-7-[(2S)-1-hydroxypropan-2-yl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid |
| SMILES (Canonical) | CC(CO)C1CCC2=COC3=CC(=CC1=C23)C(=O)O |
| SMILES (Isomeric) | C[C@H](CO)[C@H]1CCC2=COC3=CC(=CC1=C23)C(=O)O |
| InChI | InChI=1S/C15H16O4/c1-8(6-16)11-3-2-9-7-19-13-5-10(15(17)18)4-12(11)14(9)13/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,17,18)/t8-,11-/m1/s1 |
| InChI Key | NJYGTKDUQVRJAI-LDYMZIIASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL4468541 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5249 | 52.49% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7721 | 77.21% |
| P-glycoprotein inhibitior | - | 0.9495 | 94.95% |
| P-glycoprotein substrate | - | 0.6993 | 69.93% |
| CYP3A4 substrate | + | 0.5092 | 50.92% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.5544 | 55.44% |
| CYP2C9 inhibition | - | 0.6451 | 64.51% |
| CYP2C19 inhibition | - | 0.5896 | 58.96% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | + | 0.5380 | 53.80% |
| CYP2C8 inhibition | - | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | - | 0.5638 | 56.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8221 | 82.21% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7224 | 72.24% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8884 | 88.84% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6588 | 65.88% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7675 | 76.75% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | - | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.7405 | 74.05% |
| Thyroid receptor binding | - | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.6563 | 65.63% |
| Aromatase binding | - | 0.6225 | 62.25% |
| PPAR gamma | + | 0.6796 | 67.96% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 95.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.88% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.88% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.83% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.99% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.18% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.07% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.84% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.71% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
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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| PubChem | 145721098 |
| LOTUS | LTS0154972 |
| wikiData | Q105180378 |