methyl 8-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate
| Internal ID | d5f91de4-72e1-4077-86d3-b835856540f7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | methyl 8-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC3=C2C4=C(N3)C(=CC(=C4)C(=O)OC)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC3=C2C4=C(N3)C(=CC(=C4)C(=O)OC)O)C |
| InChI | InChI=1S/C19H17NO4/c1-19(2)7-6-11-15(24-19)5-4-13-16(11)12-8-10(18(22)23-3)9-14(21)17(12)20-13/h4-9,20-21H,1-3H3 |
| InChI Key | RSIOHXJKTPYYMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H17NO4 |
| Molecular Weight | 323.30 g/mol |
| Exact Mass | 323.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl 8-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/methyl-8-hydroxy-33-dimethyl-7h-pyrano23-ccarbazole-10-carboxylate.jpg "2D Structure of methyl 8-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.7284 | 72.84% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6196 | 61.96% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8055 | 80.55% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8356 | 83.56% |
| P-glycoprotein inhibitior | - | 0.5491 | 54.91% |
| P-glycoprotein substrate | - | 0.6213 | 62.13% |
| CYP3A4 substrate | + | 0.6265 | 62.65% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.6550 | 65.50% |
| CYP2C9 inhibition | - | 0.5238 | 52.38% |
| CYP2C19 inhibition | - | 0.5743 | 57.43% |
| CYP2D6 inhibition | - | 0.7704 | 77.04% |
| CYP1A2 inhibition | + | 0.5210 | 52.10% |
| CYP2C8 inhibition | + | 0.6804 | 68.04% |
| CYP inhibitory promiscuity | + | 0.6228 | 62.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4651 | 46.51% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.5845 | 58.45% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6084 | 60.84% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5561 | 55.61% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.5531 | 55.31% |
| Estrogen receptor binding | + | 0.9310 | 93.10% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.8369 | 83.69% |
| Glucocorticoid receptor binding | + | 0.9234 | 92.34% |
| Aromatase binding | + | 0.7878 | 78.78% |
| PPAR gamma | + | 0.8633 | 86.33% |
| Honey bee toxicity | - | 0.8740 | 87.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8826 | 88.26% |
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 | 99.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.36% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.33% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.04% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.63% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.40% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.30% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.99% | 85.30% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.69% | 80.96% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.24% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.41% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.93% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.83% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.80% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.42% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.26% | 90.20% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.52% | 95.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.02% | 94.42% |
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