Malformin A2
| Internal ID | b0e19341-56e6-4cf0-a192-c14efb64b482 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)N1)C(C)C)NC2=O)C(C)C |
| SMILES (Isomeric) | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C |
| InChI | InChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)26-17(12(5)6)22(32)25-14-8-33-34-9-15(24-19(14)29)20(30)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,29)(H,25,32)(H,26,28)(H,27,30)/t13-,14-,15-,16+,17+/m1/s1 |
| InChI Key | KRQRRZFXHYYNSO-MTSZKFMLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H37N5O5S2 |
| Molecular Weight | 515.70 g/mol |
| Exact Mass | 515.22361164 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| DTXSID80894005 |
| (1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone |
| (1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo(11.4.2)nonadecane-3,6,9,12,18-pentone |
| RefChem:155399 |
| DTXCID901324050 |
| NOCAS_894005 |
| CHEBI:211438 |
| NS00094958 |
| cyclo[D-Cys(1)-D-Cys(1)-Val-D-Leu-Val] |
| Q63409332 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9434 | 94.34% |
| Caco-2 | - | 0.7702 | 77.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5325 | 53.25% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5525 | 55.25% |
| P-glycoprotein inhibitior | - | 0.4800 | 48.00% |
| P-glycoprotein substrate | + | 0.6189 | 61.89% |
| CYP3A4 substrate | - | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.6852 | 68.52% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.7268 | 72.68% |
| CYP2D6 inhibition | - | 0.8910 | 89.10% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | - | 0.9475 | 94.75% |
| CYP inhibitory promiscuity | - | 0.9740 | 97.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4047 | 40.47% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6042 | 60.42% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6034 | 60.34% |
| Nephrotoxicity | - | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.6017 | 60.17% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | + | 0.5619 | 56.19% |
| Thyroid receptor binding | + | 0.6573 | 65.73% |
| Glucocorticoid receptor binding | + | 0.6048 | 60.48% |
| Aromatase binding | + | 0.6063 | 60.63% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7562 | 75.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.22% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.82% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.13% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.14% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.42% | 95.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.69% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.84% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.42% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.83% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.21% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
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 | 14759319 |
| LOTUS | LTS0018979 |
| wikiData | Q63409332 |