dragonamide B
| Internal ID | fdbf1843-22f7-4e55-a178-2b993715d702 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide |
| SMILES (Canonical) | CC(C)C(C(=O)N)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC#C |
| SMILES (Isomeric) | C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N |
| InChI | InChI=1S/C33H59N5O5/c1-15-16-17-18-19-24(10)30(40)36(12)26(21(4)5)32(42)38(14)28(23(8)9)33(43)37(13)27(22(6)7)31(41)35(11)25(20(2)3)29(34)39/h1,20-28H,16-19H2,2-14H3,(H2,34,39)/t24-,25-,26-,27-,28-/m0/s1 |
| InChI Key | DMKFTARWVIEXGT-XLIKFSOKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H59N5O5 |
| Molecular Weight | 605.90 g/mol |
| Exact Mass | 605.45162000 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| CHEMBL228840 |
| DTXSID901047204 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7686 | 76.86% |
| Caco-2 | - | 0.7934 | 79.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4081 | 40.81% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.7931 | 79.31% |
| P-glycoprotein inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.5843 | 58.43% |
| CYP3A4 substrate | + | 0.5324 | 53.24% |
| CYP2C9 substrate | + | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | - | 0.9616 | 96.16% |
| CYP inhibitory promiscuity | - | 0.9686 | 96.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.6773 | 67.73% |
| Eye corrosion | - | 0.9307 | 93.07% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.8752 | 87.52% |
| Ames mutagenesis | - | 0.6618 | 66.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4388 | 43.88% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.9011 | 90.11% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5712 | 57.12% |
| Nephrotoxicity | + | 0.4600 | 46.00% |
| Acute Oral Toxicity (c) | III | 0.7049 | 70.49% |
| Estrogen receptor binding | + | 0.7106 | 71.06% |
| Androgen receptor binding | + | 0.5782 | 57.82% |
| Thyroid receptor binding | + | 0.6009 | 60.09% |
| Glucocorticoid receptor binding | + | 0.6152 | 61.52% |
| Aromatase binding | + | 0.6324 | 63.24% |
| PPAR gamma | + | 0.6360 | 63.60% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6628 | 66.28% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.74% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.65% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.07% | 96.47% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.90% | 92.51% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.53% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.68% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.64% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.02% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.75% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.39% | 98.75% |
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 | 16737470 |
| LOTUS | LTS0050120 |
| wikiData | Q77565100 |