Sperabillin C
| Internal ID | 9ac72766-914a-4756-bb99-e4ca00e67769 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4E)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H27N5O3/c1-2-3-4-5-14(22)20-10-12(21)8-11(16)9-15(23)19-7-6-13(17)18/h2-5,11-12,21H,6-10,16H2,1H3,(H3,17,18)(H,19,23)(H,20,22)/b3-2+,5-4+/t11-,12-/m1/s1 |
| InChI Key | OAXPQNCOMDEHMJ-IFCBYPGCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H27N5O3 |
| Molecular Weight | 325.41 g/mol |
| Exact Mass | 325.21138974 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -0.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| 111337-84-9 |
| (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4E)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide |
| L-threo-Hexonamide, 3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6-tetradeoxy-6-((1-oxo-2,4-hexadienyl)amino)-, (E,E)- |
| (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-(((2E,4E)-hexa-2,4-dienoyl)amino)-5-hydroxyhexanamide |
| RefChem:184596 |
| orb1701574 |
| SCHEMBL29711330 |
| AKOS040747493 |
| HY-116271 |
| (2E,4E)-N-((2R,4R)-4-amino-6-((3-amino-3-iminopropyl)amino)-2-hydroxy-6-oxohexyl)hexa-2,4-dienamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6952 | 69.52% |
| Caco-2 | - | 0.7417 | 74.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7785 | 77.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7088 | 70.88% |
| BSEP inhibitior | - | 0.6650 | 66.50% |
| P-glycoprotein inhibitior | - | 0.7975 | 79.75% |
| P-glycoprotein substrate | + | 0.5801 | 58.01% |
| CYP3A4 substrate | + | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.8252 | 82.52% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.9760 | 97.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6508 | 65.08% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9984 | 99.84% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8052 | 80.52% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6071 | 60.71% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6546 | 65.46% |
| Acute Oral Toxicity (c) | III | 0.5968 | 59.68% |
| Estrogen receptor binding | + | 0.6958 | 69.58% |
| Androgen receptor binding | - | 0.6275 | 62.75% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.6973 | 69.73% |
| Aromatase binding | + | 0.5972 | 59.72% |
| PPAR gamma | - | 0.4945 | 49.45% |
| Honey bee toxicity | - | 0.8508 | 85.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9172 | 91.72% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.25% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.78% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.52% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.65% | 96.28% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.27% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.70% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.77% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.71% | 94.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.54% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.02% | 96.47% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.73% | 80.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.85% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.68% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.77% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.76% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.70% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444138 |
| LOTUS | LTS0263277 |
| wikiData | Q105188884 |