6-[(4-hydroxy-3-methoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol
| Internal ID | 77c183c3-5d8e-4765-b551-7bd276d4104e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 6-[(4-hydroxy-3-methoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H28N2O4/c1-14-15(2)29(35-4)28(34)24-20-13-17(10-11-22(20)31-25(14)24)12-19-16(3)30(36-5)27(33)23-18-8-6-7-9-21(18)32-26(19)23/h6-11,13,31-34H,12H2,1-5H3 |
| InChI Key | SSRWNIOMQPBZKI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H28N2O4 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 90.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[(4-hydroxy-3-methoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6-4-hydroxy-3-methoxy-2-methyl-9h-carbazol-1-ylmethyl-3-methoxy-12-dimethyl-9h-carbazol-4-ol.jpg "2D Structure of 6-[(4-hydroxy-3-methoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.6448 | 64.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5819 | 58.19% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.7657 | 76.57% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein substrate | - | 0.5620 | 56.20% |
| CYP3A4 substrate | + | 0.6133 | 61.33% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | + | 0.3602 | 36.02% |
| CYP3A4 inhibition | + | 0.5919 | 59.19% |
| CYP2C9 inhibition | - | 0.6657 | 66.57% |
| CYP2C19 inhibition | + | 0.6688 | 66.88% |
| CYP2D6 inhibition | + | 0.5885 | 58.85% |
| CYP1A2 inhibition | + | 0.7743 | 77.43% |
| CYP2C8 inhibition | + | 0.8170 | 81.70% |
| CYP inhibitory promiscuity | + | 0.8700 | 87.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4745 | 47.45% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8811 | 88.11% |
| Skin irritation | - | 0.8257 | 82.57% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7225 | 72.25% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.5556 | 55.56% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9706 | 97.06% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.8902 | 89.02% |
| Androgen receptor binding | + | 0.7486 | 74.86% |
| Thyroid receptor binding | + | 0.7285 | 72.85% |
| Glucocorticoid receptor binding | + | 0.7786 | 77.86% |
| Aromatase binding | + | 0.8296 | 82.96% |
| PPAR gamma | + | 0.7797 | 77.97% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7590 | 75.90% |
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 | 98.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.02% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.73% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.11% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.69% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.11% | 95.50% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.57% | 85.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.42% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.30% | 90.20% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.22% | 98.21% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.17% | 89.44% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.49% | 81.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.92% | 96.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.73% | 93.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54756974 |
| LOTUS | LTS0044205 |
| wikiData | Q104197610 |