Sphingofungin E
| Internal ID | 8a4b167f-4510-4500-89d0-2927df2d4338 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E,2S,3R,4R,5S)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H39NO7/c1-2-3-4-9-12-16(24)13-10-7-5-6-8-11-14-17(25)18(26)19(27)21(22,15-23)20(28)29/h11,14,17-19,23,25-27H,2-10,12-13,15,22H2,1H3,(H,28,29)/b14-11+/t17-,18+,19-,21-/m0/s1 |
| InChI Key | UKUPHONHODZPDA-RPQNWQSJSA-N |
| Popularity | 19 references in papers |
| Molecular Formula | C21H39NO7 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| 2S-amino-3R,4R,5S-trihydroxy-2-(hydroxymethyl)-14-oxo-eicos-6E-enoic acid |
| (E,2S,3R,4R,5S)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| CHEBI:169864 |
| LMSP01080065 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7482 | 74.82% |
| Caco-2 | - | 0.8910 | 89.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5484 | 54.84% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.8976 | 89.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8763 | 87.63% |
| P-glycoprotein inhibitior | - | 0.7462 | 74.62% |
| P-glycoprotein substrate | - | 0.7762 | 77.62% |
| CYP3A4 substrate | - | 0.5064 | 50.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.7424 | 74.24% |
| CYP1A2 inhibition | + | 0.5138 | 51.38% |
| CYP2C8 inhibition | - | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.8272 | 82.72% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5756 | 57.56% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7087 | 70.87% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | - | 0.5073 | 50.73% |
| Androgen receptor binding | - | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6502 | 65.02% |
| PPAR gamma | + | 0.5626 | 56.26% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5380 | 53.80% |
| Fish aquatic toxicity | + | 0.6812 | 68.12% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.84% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.06% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.63% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.88% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.72% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.70% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.70% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.95% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.53% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.09% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.70% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.27% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.26% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.79% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.62% | 98.03% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.86% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.47% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.64% | 82.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.44% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.18% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.09% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.05% | 91.11% |
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 | 11750429 |
| LOTUS | LTS0162626 |
| wikiData | Q76421982 |