Carbazomadurin A
| Internal ID | 1c559c21-e37c-45b5-a342-0cd539758f07 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 8-[(E)-2,5-dimethylhex-1-enyl]-4-(hydroxymethyl)-7-methyl-9H-carbazole-1,6-diol |
| SMILES (Canonical) | CC1=C(C=C2C3=C(C=CC(=C3NC2=C1C=C(C)CCC(C)C)O)CO)O |
| SMILES (Isomeric) | CC1=C(C=C2C3=C(C=CC(=C3NC2=C1/C=C(\C)/CCC(C)C)O)CO)O |
| InChI | InChI=1S/C22H27NO3/c1-12(2)5-6-13(3)9-16-14(4)19(26)10-17-20-15(11-24)7-8-18(25)22(20)23-21(16)17/h7-10,12,23-26H,5-6,11H2,1-4H3/b13-9+ |
| InChI Key | YHWUJLWKUDNULF-UKTHLTGXSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C22H27NO3 |
| Molecular Weight | 353.50 g/mol |
| Exact Mass | 353.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL3309626 |
| 8-[(E)-2,5-dimethylhex-1-enyl]-4-(hydroxymethyl)-7-methyl-9H-carbazole-1,6-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5207 | 52.07% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6611 | 66.11% |
| OATP2B1 inhibitior | - | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8313 | 83.13% |
| P-glycoprotein inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein substrate | + | 0.5194 | 51.94% |
| CYP3A4 substrate | + | 0.5690 | 56.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7117 | 71.17% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5907 | 59.07% |
| CYP2C19 inhibition | + | 0.5555 | 55.55% |
| CYP2D6 inhibition | - | 0.6924 | 69.24% |
| CYP1A2 inhibition | + | 0.8702 | 87.02% |
| CYP2C8 inhibition | - | 0.6139 | 61.39% |
| CYP inhibitory promiscuity | + | 0.9063 | 90.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6478 | 64.78% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.6060 | 60.60% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6686 | 66.86% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5404 | 54.04% |
| skin sensitisation | - | 0.7784 | 77.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8957 | 89.57% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.7942 | 79.42% |
| Thyroid receptor binding | + | 0.7669 | 76.69% |
| Glucocorticoid receptor binding | + | 0.8843 | 88.43% |
| Aromatase binding | + | 0.7351 | 73.51% |
| PPAR gamma | + | 0.8445 | 84.45% |
| Honey bee toxicity | - | 0.8517 | 85.17% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9632 | 96.32% |
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 | 98.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.30% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.14% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.56% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.44% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.77% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.35% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.81% | 94.80% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.02% | 83.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.74% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.82% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.85% | 96.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.58% | 91.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.26% | 90.08% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.55% | 97.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.73% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.69% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.40% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.38% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.32% | 88.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.12% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9998201 |
| LOTUS | LTS0267460 |
| wikiData | Q105348649 |