4-(1,2-Dihydroxy-1,2-dimethyl-3-oxo-4,9-dihydrocarbazol-4-yl)-1,2-dihydroxy-1,2-dimethyl-4,9-dihydrocarbazol-3-one
| Internal ID | 8dffdee7-445f-4ba4-83c0-50473723f378 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 4-(1,2-dihydroxy-1,2-dimethyl-3-oxo-4,9-dihydrocarbazol-4-yl)-1,2-dihydroxy-1,2-dimethyl-4,9-dihydrocarbazol-3-one |
| SMILES (Canonical) | CC1(C(=O)C(C2=C(C1(C)O)NC3=CC=CC=C32)C4C5=C(C(C(C4=O)(C)O)(C)O)NC6=CC=CC=C65)O |
| SMILES (Isomeric) | CC1(C(=O)C(C2=C(C1(C)O)NC3=CC=CC=C32)C4C5=C(C(C(C4=O)(C)O)(C)O)NC6=CC=CC=C65)O |
| InChI | InChI=1S/C28H28N2O6/c1-25(33)21-17(13-9-5-7-11-15(13)29-21)19(23(31)27(25,3)35)20-18-14-10-6-8-12-16(14)30-22(18)26(2,34)28(4,36)24(20)32/h5-12,19-20,29-30,33-36H,1-4H3 |
| InChI Key | KVFWPTXUTJYGRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28N2O6 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | - | 0.7419 | 74.19% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7510 | 75.10% |
| OATP2B1 inhibitior | + | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9635 | 96.35% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein inhibitior | + | 0.6130 | 61.30% |
| P-glycoprotein substrate | - | 0.8681 | 86.81% |
| CYP3A4 substrate | + | 0.5373 | 53.73% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.6462 | 64.62% |
| CYP2C19 inhibition | - | 0.5708 | 57.08% |
| CYP2D6 inhibition | - | 0.8056 | 80.56% |
| CYP1A2 inhibition | + | 0.6480 | 64.80% |
| CYP2C8 inhibition | - | 0.7763 | 77.63% |
| CYP inhibitory promiscuity | + | 0.5062 | 50.62% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5500 | 55.00% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8297 | 82.97% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6818 | 68.18% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5640 | 56.40% |
| skin sensitisation | - | 0.8828 | 88.28% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.7457 | 74.57% |
| Androgen receptor binding | + | 0.7878 | 78.78% |
| Thyroid receptor binding | + | 0.6877 | 68.77% |
| Glucocorticoid receptor binding | + | 0.7174 | 71.74% |
| Aromatase binding | + | 0.6517 | 65.17% |
| PPAR gamma | + | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7720 | 77.20% |
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 | 97.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.76% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.75% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.01% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.87% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.47% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.24% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816142 |
| LOTUS | LTS0026903 |
| wikiData | Q104170624 |