6-[(4-hydroxy-3,6-dimethoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol
| Internal ID | 448f1dc6-69c5-486d-9c03-24d1cb592fa2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 6-[(4-hydroxy-3,6-dimethoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H30N2O5/c1-14-15(2)30(37-5)28(34)24-20-12-17(7-9-22(20)32-26(14)24)11-19-16(3)31(38-6)29(35)25-21-13-18(36-4)8-10-23(21)33-27(19)25/h7-10,12-13,32-35H,11H2,1-6H3 |
| InChI Key | QSYUFCDVFMFZED-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H30N2O5 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 99.70 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[(4-hydroxy-3,6-dimethoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/61ab5910-83fb-11ee-8605-953bc358da3a.jpg "2D Structure of 6-[(4-hydroxy-3,6-dimethoxy-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 | - | 0.6433 | 64.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5819 | 58.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | + | 0.8101 | 81.01% |
| P-glycoprotein substrate | + | 0.5417 | 54.17% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| 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 | + | 0.6898 | 68.98% |
| 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 | - | 0.8666 | 86.66% |
| Skin irritation | - | 0.8257 | 82.57% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7669 | 76.69% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9745 | 97.45% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.8670 | 86.70% |
| Androgen receptor binding | + | 0.7287 | 72.87% |
| Thyroid receptor binding | + | 0.7513 | 75.13% |
| Glucocorticoid receptor binding | + | 0.7325 | 73.25% |
| Aromatase binding | + | 0.8228 | 82.28% |
| PPAR gamma | + | 0.6795 | 67.95% |
| Honey bee toxicity | - | 0.8639 | 86.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.12% | 94.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.10% | 93.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.94% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.30% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.54% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.64% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.48% | 98.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.27% | 91.79% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.71% | 86.92% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.61% | 83.57% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.47% | 95.50% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.44% | 85.49% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 83.91% | 95.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.73% | 90.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.44% | 93.18% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.58% | 98.59% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.58% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 54756975 |
| LOTUS | LTS0271801 |
| wikiData | Q104196171 |