Cystomanamide A
| Internal ID | c7532b7c-d0bb-443e-894b-e96f27a0a74a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2R,3S)-2-[[(2S,3R)-4-amino-2-[[(2R)-4-amino-2-[[(3R)-3-amino-9-methyldecanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44N6O9/c1-15(2)9-5-3-8-12-17(29)13-20(36)32-18(14-19(30)35)26(40)33-21(24(38)25(31)39)27(41)34-22(28(42)43)23(37)16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18,21-24,37-38H,3,5,8-9,12-14,29H2,1-2H3,(H2,30,35)(H2,31,39)(H,32,36)(H,33,40)(H,34,41)(H,42,43)/t17-,18-,21+,22-,23+,24-/m1/s1 |
| InChI Key | JENXRARIASYFRK-LXTLSNALSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44N6O9 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.31697700 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -1.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7112 | 71.12% |
| Caco-2 | - | 0.9008 | 90.08% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7219 | 72.19% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6353 | 63.53% |
| P-glycoprotein substrate | + | 0.7208 | 72.08% |
| CYP3A4 substrate | + | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.5956 | 59.56% |
| CYP2D6 substrate | - | 0.7861 | 78.61% |
| CYP3A4 inhibition | - | 0.7713 | 77.13% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.8566 | 85.66% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.9066 | 90.66% |
| CYP2C8 inhibition | - | 0.7254 | 72.54% |
| CYP inhibitory promiscuity | - | 0.9418 | 94.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7116 | 71.16% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9293 | 92.93% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6081 | 60.81% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5522 | 55.22% |
| skin sensitisation | - | 0.8953 | 89.53% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7077 | 70.77% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8716 | 87.16% |
| Acute Oral Toxicity (c) | III | 0.7155 | 71.55% |
| Estrogen receptor binding | + | 0.7268 | 72.68% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | - | 0.5108 | 51.08% |
| Glucocorticoid receptor binding | + | 0.5692 | 56.92% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.7053 | 70.53% |
| Honey bee toxicity | - | 0.9240 | 92.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8993 | 89.93% |
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 | 99.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.96% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.30% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.46% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.59% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.27% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.15% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.62% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.82% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.77% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.15% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.25% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.30% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.91% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.42% | 94.62% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.42% | 97.50% |
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 | 102129779 |
| LOTUS | LTS0241810 |
| wikiData | Q77384248 |