Clausenawalline K
| Internal ID | 103d96d7-904f-425c-a50b-a657cda5ccd2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1R,2R)-1,2,9-trihydroxy-3,3-dimethyl-2,7-dihydro-1H-pyrano[2,3-c]carbazole-10-carbaldehyde |
| SMILES (Canonical) | CC1(C(C(C2=C(O1)C=CC3=C2C4=C(N3)C=C(C(=C4)C=O)O)O)O)C |
| SMILES (Isomeric) | CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2C4=C(N3)C=C(C(=C4)C=O)O)O)O)C |
| InChI | InChI=1S/C18H17NO5/c1-18(2)17(23)16(22)15-13(24-18)4-3-10-14(15)9-5-8(7-20)12(21)6-11(9)19-10/h3-7,16-17,19,21-23H,1-2H3/t16-,17-/m1/s1 |
| InChI Key | GUNFZVNYEJCMLK-IAGOWNOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17NO5 |
| Molecular Weight | 327.30 g/mol |
| Exact Mass | 327.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9472 | 94.72% |
| Caco-2 | - | 0.5331 | 53.31% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6260 | 62.60% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.7576 | 75.76% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.6830 | 68.30% |
| P-glycoprotein substrate | - | 0.7532 | 75.32% |
| CYP3A4 substrate | + | 0.5833 | 58.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | - | 0.7267 | 72.67% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.7181 | 71.81% |
| CYP1A2 inhibition | + | 0.8218 | 82.18% |
| CYP2C8 inhibition | + | 0.5300 | 53.00% |
| CYP inhibitory promiscuity | - | 0.5141 | 51.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5159 | 51.59% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.7599 | 75.99% |
| Skin irritation | - | 0.8066 | 80.66% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.5923 | 59.23% |
| Estrogen receptor binding | + | 0.7903 | 79.03% |
| Androgen receptor binding | + | 0.6501 | 65.01% |
| Thyroid receptor binding | + | 0.7075 | 70.75% |
| Glucocorticoid receptor binding | + | 0.7922 | 79.22% |
| Aromatase binding | + | 0.6813 | 68.13% |
| PPAR gamma | + | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.8839 | 88.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7299 | 72.99% |
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 | 99.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.45% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.45% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.38% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.11% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.88% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.43% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.79% | 91.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.17% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.03% | 94.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.62% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.97% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.92% | 91.79% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.47% | 85.11% |
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compound!
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