Carbazomadurin B
| Internal ID | f91020bc-2528-4e67-ac6d-c1f88963995b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 8-[(E)-2,5-dimethylhept-1-enyl]-4-(hydroxymethyl)-7-methyl-9H-carbazole-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO3/c1-5-13(2)6-7-14(3)10-17-15(4)20(27)11-18-21-16(12-25)8-9-19(26)23(21)24-22(17)18/h8-11,13,24-27H,5-7,12H2,1-4H3/b14-10+ |
| InChI Key | GBCTUBMADGTMFW-GXDHUFHOSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C23H29NO3 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 8-[(E)-2,5-dimethylhept-1-enyl]-4-(hydroxymethyl)-7-methyl-9H-carbazole-1,6-diol |
| 8-((E)-2,5-dimethylhept-1-enyl)-4-(hydroxymethyl)-7-methyl-9H-carbazole-1,6-diol |
| RefChem:123498 |
| SCHEMBL29489931 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5061 | 50.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5651 | 56.51% |
| OATP2B1 inhibitior | - | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | - | 0.5870 | 58.70% |
| P-glycoprotein substrate | + | 0.5442 | 54.42% |
| CYP3A4 substrate | + | 0.5704 | 57.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7117 | 71.17% |
| CYP3A4 inhibition | + | 0.7357 | 73.57% |
| CYP2C9 inhibition | + | 0.5584 | 55.84% |
| CYP2C19 inhibition | + | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.6719 | 67.19% |
| CYP1A2 inhibition | + | 0.8760 | 87.60% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.9261 | 92.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5990 | 59.90% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7256 | 72.56% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7411 | 74.11% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5154 | 51.54% |
| skin sensitisation | - | 0.8053 | 80.53% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8858 | 88.58% |
| Acute Oral Toxicity (c) | III | 0.6334 | 63.34% |
| Estrogen receptor binding | + | 0.8489 | 84.89% |
| Androgen receptor binding | + | 0.8115 | 81.15% |
| Thyroid receptor binding | + | 0.7614 | 76.14% |
| Glucocorticoid receptor binding | + | 0.8735 | 87.35% |
| Aromatase binding | + | 0.8033 | 80.33% |
| PPAR gamma | + | 0.8089 | 80.89% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.70% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.46% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.54% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.31% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.28% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.63% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.59% | 93.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.32% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.20% | 94.80% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.00% | 98.59% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.59% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.93% | 96.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.39% | 91.79% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.23% | 83.10% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.03% | 92.68% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.95% | 90.08% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.65% | 98.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.71% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.33% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.17% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10474148 |
| LOTUS | LTS0262303 |
| wikiData | Q105005769 |