Chaetoindicin C
| Internal ID | 84a9c3c3-cf6e-4df6-95df-e85537b8cbfb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | (2S,9bS)-9b-hydroxy-2-(2-hydroxypropan-2-yl)-4,8-dimethyl-1,2-dihydrofuro[3,2-f]isoquinolin-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19NO4/c1-8-5-11-10(7-17-8)13(18)9(2)14-16(11,20)6-12(21-14)15(3,4)19/h5,7,12,19-20H,6H2,1-4H3/t12-,16-/m0/s1 |
| InChI Key | XKFSBTUQCGMWKU-LRDDRELGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19NO4 |
| Molecular Weight | 289.33 g/mol |
| Exact Mass | 289.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 79.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6258 | 62.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5894 | 58.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6233 | 62.33% |
| P-glycoprotein inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein substrate | - | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.8667 | 86.67% |
| CYP2C9 inhibition | - | 0.7502 | 75.02% |
| CYP2C19 inhibition | - | 0.7002 | 70.02% |
| CYP2D6 inhibition | - | 0.7858 | 78.58% |
| CYP1A2 inhibition | + | 0.7850 | 78.50% |
| CYP2C8 inhibition | - | 0.8067 | 80.67% |
| CYP inhibitory promiscuity | - | 0.6269 | 62.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4050 | 40.50% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.5932 | 59.32% |
| Skin irritation | - | 0.7232 | 72.32% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5876 | 58.76% |
| skin sensitisation | - | 0.7405 | 74.05% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.4995 | 49.95% |
| Estrogen receptor binding | + | 0.5786 | 57.86% |
| Androgen receptor binding | + | 0.5684 | 56.84% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.6488 | 64.88% |
| Aromatase binding | - | 0.6210 | 62.10% |
| PPAR gamma | + | 0.7523 | 75.23% |
| Honey bee toxicity | - | 0.9132 | 91.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7716 | 77.16% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.38% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.15% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.05% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.57% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.62% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.98% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.17% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.59% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.50% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.20% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.41% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.84% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 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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| There are no matching plants. |
| PubChem | 101401478 |
| LOTUS | LTS0125389 |
| wikiData | Q77499473 |