Clausenawalline H
| Internal ID | 5a6ea63d-06d1-4faa-88bf-cc38ec856c0a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 2,6-dihydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde |
| SMILES (Canonical) | CC(=CCC1=C(C=CC2=C1C3=C(N2)C=C(C(=C3)C=O)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC2=C1C3=C(N2)C=C(C(=C3)C=O)O)O)C |
| InChI | InChI=1S/C18H17NO3/c1-10(2)3-4-12-16(21)6-5-14-18(12)13-7-11(9-20)17(22)8-15(13)19-14/h3,5-9,19,21-22H,4H2,1-2H3 |
| InChI Key | KQGVMMURIUNLDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17NO3 |
| Molecular Weight | 295.30 g/mol |
| Exact Mass | 295.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5149 | 51.49% |
| Blood Brain Barrier | + | 0.7121 | 71.21% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7059 | 70.59% |
| OATP2B1 inhibitior | + | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.7681 | 76.81% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8105 | 81.05% |
| P-glycoprotein inhibitior | - | 0.7608 | 76.08% |
| P-glycoprotein substrate | - | 0.7849 | 78.49% |
| CYP3A4 substrate | - | 0.5099 | 50.99% |
| CYP2C9 substrate | - | 0.5971 | 59.71% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | + | 0.5438 | 54.38% |
| CYP2C9 inhibition | + | 0.7318 | 73.18% |
| CYP2C19 inhibition | + | 0.8294 | 82.94% |
| CYP2D6 inhibition | + | 0.5215 | 52.15% |
| CYP1A2 inhibition | + | 0.9357 | 93.57% |
| CYP2C8 inhibition | - | 0.6625 | 66.25% |
| CYP inhibitory promiscuity | + | 0.9673 | 96.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | + | 0.5355 | 53.55% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6775 | 67.75% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7054 | 70.54% |
| Acute Oral Toxicity (c) | III | 0.5382 | 53.82% |
| Estrogen receptor binding | + | 0.8816 | 88.16% |
| Androgen receptor binding | + | 0.7352 | 73.52% |
| Thyroid receptor binding | + | 0.7720 | 77.20% |
| Glucocorticoid receptor binding | + | 0.9346 | 93.46% |
| Aromatase binding | + | 0.7206 | 72.06% |
| PPAR gamma | + | 0.8821 | 88.21% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 | 99.21% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.88% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.46% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.66% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.88% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.77% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.32% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.69% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.59% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
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