12alpha-Fumitremorgin C
| Internal ID | b3c41aa7-0089-4020-863c-67dd9736e908 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3 |
| InChI Key | DBEYVIGIPJSTOR-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C22H25N3O3 |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.18959167 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| MEGxm0_000008 |
| CHEBI:182237 |
| NCGC00380742-01 |
| (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11.0^{4,9.0^{15,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| 7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| NCGC00380742-01_C22H25N3O3_9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8200 | 82.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9315 | 93.15% |
| OATP2B1 inhibitior | - | 0.7060 | 70.60% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5572 | 55.72% |
| BSEP inhibitior | + | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | + | 0.6824 | 68.24% |
| P-glycoprotein substrate | - | 0.5091 | 50.91% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7842 | 78.42% |
| CYP3A4 inhibition | + | 0.6444 | 64.44% |
| CYP2C9 inhibition | - | 0.5345 | 53.45% |
| CYP2C19 inhibition | - | 0.5960 | 59.60% |
| CYP2D6 inhibition | - | 0.8018 | 80.18% |
| CYP1A2 inhibition | + | 0.6690 | 66.90% |
| CYP2C8 inhibition | - | 0.6901 | 69.01% |
| CYP inhibitory promiscuity | + | 0.7469 | 74.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6670 | 66.70% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4310 | 43.10% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8970 | 89.70% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7749 | 77.49% |
| Acute Oral Toxicity (c) | III | 0.6333 | 63.33% |
| Estrogen receptor binding | + | 0.7059 | 70.59% |
| Androgen receptor binding | + | 0.7098 | 70.98% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.7430 | 74.30% |
| Aromatase binding | + | 0.6425 | 64.25% |
| PPAR gamma | + | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9286 | 92.86% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5393 | Q9UNQ0 | ATP-binding cassette sub-family G member 2 |
321 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.57% | 97.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.13% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.27% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.60% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 85.96% | 89.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.05% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.17% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.91% | 92.94% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 83.58% | 88.48% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.53% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.46% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.14% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14105029 |
| LOTUS | LTS0140712 |
| wikiData | Q104974329 |