Chaetoglobinol B
| Internal ID | d51936ec-12be-4b7b-93a8-91724cb9ebd8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3,5-dihydroxy-6-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohex-5-ene-1,2,4-trione |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(C(=O)C3=O)(C4=CNC5=C4C=CC(=C5)CC=C(C)C)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(C(=O)C3=O)(C4=CNC5=C4C=CC(=C5)CC=C(C)C)O)O)C |
| InChI | InChI=1S/C32H30N2O5/c1-17(2)5-7-19-10-12-25-22(13-19)23(15-33-25)27-28(35)30(37)32(39,31(38)29(27)36)24-16-34-26-14-20(8-6-18(3)4)9-11-21(24)26/h5-6,9-16,33-35,39H,7-8H2,1-4H3 |
| InChI Key | KNHSUZDZQMWGRE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H30N2O5 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.8781 | 87.81% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6436 | 64.36% |
| OATP2B1 inhibitior | + | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | + | 0.7866 | 78.66% |
| P-glycoprotein substrate | + | 0.5845 | 58.45% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.7597 | 75.97% |
| CYP2C9 inhibition | + | 0.6321 | 63.21% |
| CYP2C19 inhibition | + | 0.6252 | 62.52% |
| CYP2D6 inhibition | - | 0.5871 | 58.71% |
| CYP1A2 inhibition | + | 0.7205 | 72.05% |
| CYP2C8 inhibition | + | 0.4544 | 45.44% |
| CYP inhibitory promiscuity | + | 0.8780 | 87.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4411 | 44.11% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8797 | 87.97% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3775 | 37.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.4559 | 45.59% |
| Estrogen receptor binding | + | 0.8210 | 82.10% |
| Androgen receptor binding | + | 0.7037 | 70.37% |
| Thyroid receptor binding | + | 0.6331 | 63.31% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | + | 0.6680 | 66.80% |
| PPAR gamma | + | 0.7928 | 79.28% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 | 99.10% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.09% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.05% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.65% | 83.82% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.13% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.53% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.89% | 90.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.69% | 91.71% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 87.13% | 97.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.92% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.78% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.12% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.77% | 93.03% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 83.87% | 88.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.20% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.74% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.19% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.97% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.32% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.95% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.78% | 95.71% |
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 | 146683293 |
| LOTUS | LTS0214593 |
| wikiData | Q105143423 |