2-hydroxy-3-sulfooxy-12H-indolo[3,2-c]carbazole-5-sulfonic acid
| Internal ID | b86a3c20-a7cd-4c16-ad1c-1671a907933a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 2-hydroxy-3-sulfooxy-12H-indolo[3,2-c]carbazole-5-sulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12N2O8S2/c21-15-7-11-14(8-16(15)28-30(25,26)27)20(29(22,23)24)13-6-5-10-9-3-1-2-4-12(9)19-18(10)17(11)13/h1-8,19,21H,(H,22,23,24)(H,25,26,27) |
| InChI Key | GWVLIJHUMCEDSD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H12N2O8S2 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.00350769 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-3-sulfooxy-12H-indolo[3,2-c]carbazole-5-sulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-3-sulfooxy-12h-indolo32-ccarbazole-5-sulfonic-acid.jpg "2D Structure of 2-hydroxy-3-sulfooxy-12H-indolo[3,2-c]carbazole-5-sulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8540 | 85.40% |
| Caco-2 | - | 0.7959 | 79.59% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.3583 | 35.83% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5689 | 56.89% |
| P-glycoprotein inhibitior | - | 0.6477 | 64.77% |
| P-glycoprotein substrate | - | 0.7392 | 73.92% |
| CYP3A4 substrate | + | 0.5784 | 57.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.9190 | 91.90% |
| CYP2C9 inhibition | - | 0.6433 | 64.33% |
| CYP2C19 inhibition | - | 0.6287 | 62.87% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | + | 0.5122 | 51.22% |
| CYP2C8 inhibition | + | 0.6549 | 65.49% |
| CYP inhibitory promiscuity | - | 0.5985 | 59.85% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6732 | 67.32% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9576 | 95.76% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7755 | 77.55% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | + | 0.6160 | 61.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8760 | 87.60% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7457 | 74.57% |
| Acute Oral Toxicity (c) | III | 0.5239 | 52.39% |
| Estrogen receptor binding | + | 0.6234 | 62.34% |
| Androgen receptor binding | + | 0.7633 | 76.33% |
| Thyroid receptor binding | - | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | + | 0.6109 | 61.09% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | + | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.64% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.33% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.18% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.82% | 93.03% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.76% | 91.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.48% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.26% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.59% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.40% | 93.99% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.08% | 80.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.33% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.78% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.13% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.08% | 97.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.05% | 91.71% |
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 | 11123836 |
| LOTUS | LTS0022336 |
| wikiData | Q105022810 |