Trichocadinin G
| Internal ID | a23c8ec0-d82b-44dc-9751-2c64f0d707c9 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids |
| IUPAC Name | (8R)-3-hydroxy-5-oxo-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(=O)C2=CC(=C(C=C12)C(=O)O)O |
| SMILES (Isomeric) | CC(C)[C@H]1CCC(=O)C2=CC(=C(C=C12)C(=O)O)O |
| InChI | InChI=1S/C14H16O4/c1-7(2)8-3-4-12(15)10-6-13(16)11(14(17)18)5-9(8)10/h5-8,16H,3-4H2,1-2H3,(H,17,18)/t8-/m1/s1 |
| InChI Key | RAEAZOBPRHFGFO-MRVPVSSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL4448506 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.7710 | 77.10% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8517 | 85.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9601 | 96.01% |
| P-glycoprotein inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein substrate | - | 0.8108 | 81.08% |
| CYP3A4 substrate | - | 0.6217 | 62.17% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.7448 | 74.48% |
| CYP2C9 inhibition | + | 0.5801 | 58.01% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.8567 | 85.67% |
| CYP1A2 inhibition | - | 0.5262 | 52.62% |
| CYP2C8 inhibition | - | 0.9121 | 91.21% |
| CYP inhibitory promiscuity | - | 0.8849 | 88.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9022 | 90.22% |
| Carcinogenicity (trinary) | Non-required | 0.7209 | 72.09% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | + | 0.7810 | 78.10% |
| Skin irritation | - | 0.5975 | 59.75% |
| Skin corrosion | - | 0.8208 | 82.08% |
| Ames mutagenesis | - | 0.8254 | 82.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8471 | 84.71% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6585 | 65.85% |
| skin sensitisation | - | 0.7349 | 73.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7940 | 79.40% |
| Acute Oral Toxicity (c) | III | 0.7358 | 73.58% |
| Estrogen receptor binding | - | 0.7301 | 73.01% |
| Androgen receptor binding | - | 0.7072 | 70.72% |
| Thyroid receptor binding | - | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.6934 | 69.34% |
| Aromatase binding | - | 0.7576 | 75.76% |
| PPAR gamma | + | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 98.31% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.92% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.25% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.10% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.21% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.11% | 93.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.72% | 93.40% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.48% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.21% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.42% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.90% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.69% | 97.25% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.15% | 90.65% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.67% | 93.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.39% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.28% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721095 |
| LOTUS | LTS0090682 |
| wikiData | Q105232549 |