Rakicidin A
| Internal ID | d0ae0a2a-d291-44dd-8950-4edec77c3075 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[(9Z)-7,14-dimethyl-11-methylidene-15-(14-methylpentadecan-2-yl)-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide |
| SMILES (Canonical) | CC1C(OC(=O)C(NC(=O)CN(C(=O)C=CC(=C)NC1=O)C)C(C(=O)N)O)C(C)CCCCCCCCCCCC(C)C |
| SMILES (Isomeric) | CC1C(OC(=O)C(NC(=O)CN(C(=O)/C=C\C(=C)NC1=O)C)C(C(=O)N)O)C(C)CCCCCCCCCCCC(C)C |
| InChI | InChI=1S/C32H54N4O7/c1-21(2)16-14-12-10-8-7-9-11-13-15-17-22(3)29-24(5)31(41)34-23(4)18-19-26(38)36(6)20-25(37)35-27(32(42)43-29)28(39)30(33)40/h18-19,21-22,24,27-29,39H,4,7-17,20H2,1-3,5-6H3,(H2,33,40)(H,34,41)(H,35,37)/b19-18- |
| InChI Key | NODOLTRBPIFGCQ-HNENSFHCSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C32H54N4O7 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.39925007 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7019 | 70.19% |
| Caco-2 | - | 0.8486 | 84.86% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4547 | 45.47% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.8911 | 89.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5132 | 51.32% |
| P-glycoprotein inhibitior | + | 0.7183 | 71.83% |
| P-glycoprotein substrate | + | 0.7952 | 79.52% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.7029 | 70.29% |
| CYP2C9 inhibition | - | 0.8752 | 87.52% |
| CYP2C19 inhibition | - | 0.8441 | 84.41% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8594 | 85.94% |
| CYP2C8 inhibition | - | 0.7461 | 74.61% |
| CYP inhibitory promiscuity | - | 0.9974 | 99.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5124 | 51.24% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5709 | 57.09% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5217 | 52.17% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7857 | 78.57% |
| Acute Oral Toxicity (c) | III | 0.6385 | 63.85% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.6041 | 60.41% |
| Thyroid receptor binding | - | 0.4917 | 49.17% |
| Glucocorticoid receptor binding | + | 0.6934 | 69.34% |
| Aromatase binding | + | 0.6725 | 67.25% |
| PPAR gamma | + | 0.6024 | 60.24% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5938 | 59.38% |
| Fish aquatic toxicity | + | 0.6414 | 64.14% |
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 | 99.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.67% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.14% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.08% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.07% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.05% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.94% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.37% | 94.66% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.32% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.53% | 93.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.80% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.37% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.36% | 83.82% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.62% | 94.50% |
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 | 101689637 |
| LOTUS | LTS0262555 |
| wikiData | Q105182516 |