Carbazomycin F
| Internal ID | 2cfa8198-bd9f-46cf-878a-bbc60cc3a25f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 4-hydroxy-3,6-dimethoxy-2-methyl-9H-carbazole-1-carbaldehyde |
| SMILES (Canonical) | CC1=C(C2=C(C3=C(N2)C=CC(=C3)OC)C(=C1OC)O)C=O |
| SMILES (Isomeric) | CC1=C(C2=C(C3=C(N2)C=CC(=C3)OC)C(=C1OC)O)C=O |
| InChI | InChI=1S/C16H15NO4/c1-8-11(7-18)14-13(15(19)16(8)21-3)10-6-9(20-2)4-5-12(10)17-14/h4-7,17,19H,1-3H3 |
| InChI Key | IKDLNWPZGYBNSQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H15NO4 |
| Molecular Weight | 285.29 g/mol |
| Exact Mass | 285.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 6-Methoxycarbazomycinal |
| 103744-21-4 |
| 4-hydroxy-3,6-dimethoxy-2-methyl-9H-carbazole-1-carbaldehyde |
| DTXSID70146040 |
| RefChem:123504 |
| DTXCID4068531 |
| SCHEMBL29787105 |
| 9H-Carbazole-1-carboxaldehyde, 4-hydroxy-3,6-dimethoxy-2-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.6379 | 63.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6100 | 61.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7619 | 76.19% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4852 | 48.52% |
| P-glycoprotein inhibitior | - | 0.7494 | 74.94% |
| P-glycoprotein substrate | - | 0.7401 | 74.01% |
| CYP3A4 substrate | + | 0.5604 | 56.04% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8171 | 81.71% |
| CYP3A4 inhibition | + | 0.7851 | 78.51% |
| CYP2C9 inhibition | + | 0.5258 | 52.58% |
| CYP2C19 inhibition | + | 0.6894 | 68.94% |
| CYP2D6 inhibition | + | 0.5320 | 53.20% |
| CYP1A2 inhibition | + | 0.8509 | 85.09% |
| CYP2C8 inhibition | + | 0.5367 | 53.67% |
| CYP inhibitory promiscuity | + | 0.8679 | 86.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9610 | 96.10% |
| Carcinogenicity (trinary) | Non-required | 0.4233 | 42.33% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | + | 0.7315 | 73.15% |
| Skin irritation | - | 0.8515 | 85.15% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5138 | 51.38% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5310 | 53.10% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9050 | 90.50% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.8528 | 85.28% |
| Androgen receptor binding | + | 0.5600 | 56.00% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.8815 | 88.15% |
| Aromatase binding | + | 0.8329 | 83.29% |
| PPAR gamma | + | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7260 | 72.60% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.98% | 98.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.96% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.81% | 91.71% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.31% | 93.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.65% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.51% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.02% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.59% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.02% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.53% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.68% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.34% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.65% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.97% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.33% | 100.00% |
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| PubChem | 128438 |
| LOTUS | LTS0087649 |
| wikiData | Q83010761 |