Isochaetominine A
| Internal ID | a245e5b7-15b4-4ff6-814b-fb47d665f780 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones |
| IUPAC Name | (1R,10S,13R,15R)-1-hydroxy-13-(4-oxoquinazolin-3-yl)-10-propan-2-yl-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3/t18-,19+,23+,24-/m1/s1 |
| InChI Key | NBKVRNRJWWLJKF-RJADORODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H22N4O4 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.16410520 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL3577059 |
| CHEBI:208293 |
| (1R,10S,13R,15R)-1-hydroxy-13-(4-oxoquinazolin-3-yl)-10-propan-2-yl-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.6318 | 63.18% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6718 | 67.18% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8493 | 84.93% |
| BSEP inhibitior | + | 0.8644 | 86.44% |
| P-glycoprotein inhibitior | + | 0.6915 | 69.15% |
| P-glycoprotein substrate | + | 0.5430 | 54.30% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.8346 | 83.46% |
| CYP2C9 inhibition | - | 0.5532 | 55.32% |
| CYP2C19 inhibition | - | 0.8545 | 85.45% |
| CYP2D6 inhibition | - | 0.8620 | 86.20% |
| CYP1A2 inhibition | - | 0.7510 | 75.10% |
| CYP2C8 inhibition | - | 0.6581 | 65.81% |
| CYP inhibitory promiscuity | - | 0.8180 | 81.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5471 | 54.71% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9787 | 97.87% |
| Skin irritation | - | 0.8261 | 82.61% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5166 | 51.66% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6848 | 68.48% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.5716 | 57.16% |
| Androgen receptor binding | + | 0.6331 | 63.31% |
| Thyroid receptor binding | + | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | + | 0.6572 | 65.72% |
| Aromatase binding | - | 0.5361 | 53.61% |
| PPAR gamma | + | 0.5241 | 52.41% |
| Honey bee toxicity | - | 0.8638 | 86.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6979 | 69.79% |
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 | 97.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.57% | 99.23% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.93% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.30% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.01% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.86% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.65% | 92.98% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.28% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.06% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.81% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.36% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.56% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122177437 |
| LOTUS | LTS0248452 |
| wikiData | Q77489479 |