Chaetomugilide B
| Internal ID | 4c2d4be2-f661-40c4-8447-9ebcaa77fc3b |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | (6aS)-5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-[(3S)-3-methylpent-1-enyl]furo[2,3-h]isoquinoline-6,8-dione |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1CCO)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)C=CC1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1CCO)C)Cl |
| InChI | InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3/t14-,25-/m0/s1 |
| InChI Key | ZWHHMQBLGKFXFB-SXBQZSJRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28ClNO5 |
| Molecular Weight | 457.90 g/mol |
| Exact Mass | 457.1656007 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | + | 0.5949 | 59.49% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4220 | 42.20% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7789 | 77.89% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.7612 | 76.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9830 | 98.30% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | - | 0.5365 | 53.65% |
| CYP3A4 substrate | + | 0.6838 | 68.38% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6747 | 67.47% |
| CYP2C9 inhibition | - | 0.7116 | 71.16% |
| CYP2C19 inhibition | - | 0.6969 | 69.69% |
| CYP2D6 inhibition | - | 0.8305 | 83.05% |
| CYP1A2 inhibition | - | 0.6919 | 69.19% |
| CYP2C8 inhibition | + | 0.5234 | 52.34% |
| CYP inhibitory promiscuity | - | 0.6442 | 64.42% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Danger | 0.5150 | 51.50% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9741 | 97.41% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6962 | 69.62% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5154 | 51.54% |
| Acute Oral Toxicity (c) | III | 0.6423 | 64.23% |
| Estrogen receptor binding | + | 0.6642 | 66.42% |
| Androgen receptor binding | + | 0.8128 | 81.28% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | + | 0.7572 | 75.72% |
| Aromatase binding | + | 0.5603 | 56.03% |
| PPAR gamma | + | 0.7768 | 77.68% |
| Honey bee toxicity | - | 0.8176 | 81.76% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6470 | 64.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.46% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.39% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.04% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.53% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.93% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.77% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.91% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.68% | 80.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.57% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.06% | 82.69% |
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 | 139585298 |
| LOTUS | LTS0206702 |
| wikiData | Q77419770 |