Sperabillin B
| Internal ID | 9efbc520-05a8-43c2-ae8d-6dcbb4c8dceb |
| 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,6R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyheptanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H29N5O3/c1-3-4-5-6-15(23)21-11(2)13(22)9-12(17)10-16(24)20-8-7-14(18)19/h3-6,11-13,22H,7-10,17H2,1-2H3,(H3,18,19)(H,20,24)(H,21,23)/b4-3-,6-5+/t11-,12-,13-/m1/s1 |
| InChI Key | HGBIYXQMCATWPJ-HPLJFFTKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H29N5O3 |
| Molecular Weight | 339.43 g/mol |
| Exact Mass | 339.22703980 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| 111337-85-0 |
| (3R,5R,6R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyheptanamide |
| D-xylo-Heptonamide, 3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6,7-pentadeoxy-6-((1-oxo-2,4-hexadienyl)amino)-, (E,Z)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8396 | 83.96% |
| Caco-2 | - | 0.7306 | 73.06% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7983 | 79.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7838 | 78.38% |
| BSEP inhibitior | - | 0.6693 | 66.93% |
| P-glycoprotein inhibitior | - | 0.7665 | 76.65% |
| P-glycoprotein substrate | + | 0.5682 | 56.82% |
| CYP3A4 substrate | + | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8511 | 85.11% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.8045 | 80.45% |
| CYP inhibitory promiscuity | - | 0.9720 | 97.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9988 | 99.88% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7284 | 72.84% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5734 | 57.34% |
| Acute Oral Toxicity (c) | III | 0.6334 | 63.34% |
| Estrogen receptor binding | - | 0.5149 | 51.49% |
| Androgen receptor binding | - | 0.6973 | 69.73% |
| Thyroid receptor binding | + | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.6346 | 63.46% |
| Aromatase binding | - | 0.5500 | 55.00% |
| PPAR gamma | - | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.8551 | 85.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.7670 | 76.70% |
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 | 99.85% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.60% | 89.34% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.46% | 96.28% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.47% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.23% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.98% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.77% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.64% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.94% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.02% | 89.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.80% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.63% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.16% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.85% | 97.21% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.81% | 89.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.16% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.42% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.65% | 96.95% |
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 | 6444139 |
| LOTUS | LTS0224856 |
| wikiData | Q105027673 |