Fusarinin C
| Internal ID | 33aa2e5b-4c41-461f-9339-74836749eb51 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54N6O12/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3/b22-19-,23-21-,24-20- |
| InChI Key | CGMACWYGXJQZQW-NGAQKLERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54N6O12 |
| Molecular Weight | 726.80 g/mol |
| Exact Mass | 726.37997118 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| SCHEMBL22887561 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6712 | 67.12% |
| Caco-2 | - | 0.8420 | 84.20% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4335 | 43.35% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | + | 0.7332 | 73.32% |
| P-glycoprotein substrate | - | 0.7443 | 74.43% |
| CYP3A4 substrate | - | 0.5328 | 53.28% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.8681 | 86.81% |
| CYP2C9 inhibition | - | 0.8066 | 80.66% |
| CYP2C19 inhibition | - | 0.7962 | 79.62% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.8329 | 83.29% |
| CYP2C8 inhibition | - | 0.9312 | 93.12% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4493 | 44.93% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5452 | 54.52% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6459 | 64.59% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | + | 0.7690 | 76.90% |
| Androgen receptor binding | + | 0.7420 | 74.20% |
| Thyroid receptor binding | + | 0.5229 | 52.29% |
| Glucocorticoid receptor binding | + | 0.6186 | 61.86% |
| Aromatase binding | + | 0.6166 | 61.66% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7341 | 73.41% |
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 | 94.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.67% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.13% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.37% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.53% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.34% | 93.04% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.17% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.08% | 96.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.03% | 90.24% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.53% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.18% | 97.47% |
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 | 102576136 |
| LOTUS | LTS0236959 |
| wikiData | Q104957864 |