Fusacandin A
| Internal ID | 8a365361-77b9-41dd-a669-ab951fcd374f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | [(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31?,34-,35-,36-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,51+/m1/s1 |
| InChI Key | XRQGNAQBXJWDHO-QLSFIZDISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C51H74O21 |
| Molecular Weight | 1023.10 g/mol |
| Exact Mass | 1022.47225936 g/mol |
| Topological Polar Surface Area (TPSA) | 342.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6544 | 65.44% |
| Caco-2 | - | 0.8705 | 87.05% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.8117 | 81.17% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.7912 | 79.12% |
| OATP1B3 inhibitior | + | 0.8943 | 89.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9734 | 97.34% |
| P-glycoprotein inhibitior | + | 0.7185 | 71.85% |
| P-glycoprotein substrate | + | 0.5840 | 58.40% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8408 | 84.08% |
| CYP2C19 inhibition | - | 0.8330 | 83.30% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | + | 0.7999 | 79.99% |
| CYP inhibitory promiscuity | - | 0.8671 | 86.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7174 | 71.74% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8315 | 83.15% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9555 | 95.55% |
| Acute Oral Toxicity (c) | III | 0.6181 | 61.81% |
| Estrogen receptor binding | + | 0.7938 | 79.38% |
| Androgen receptor binding | + | 0.6656 | 66.56% |
| Thyroid receptor binding | + | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5456 | 54.56% |
| PPAR gamma | + | 0.7133 | 71.33% |
| Honey bee toxicity | - | 0.6874 | 68.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5153 | 51.53% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 99.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.84% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.43% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.70% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.16% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.37% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.10% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.98% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.51% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.61% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.52% | 83.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.52% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.07% | 97.25% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.40% | 92.32% |
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 | 9811925 |
| LOTUS | LTS0173772 |
| wikiData | Q77383358 |