Carmaphycin B
| Internal ID | 31c9cc2a-a87e-4594-ae51-5b6e3041e1b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29)/t18-,19-,21-,25+/m0/s1 |
| InChI Key | ODAZGDXFSFEAAA-SHNDDRJUSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C25H45N3O7S |
| Molecular Weight | 531.70 g/mol |
| Exact Mass | 531.29782196 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| CHEMBL4090056 |
| SCHEMBL22843942 |
| DTXSID001047269 |
| BDBM50257325 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8881 | 88.81% |
| Caco-2 | - | 0.7995 | 79.95% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8543 | 85.43% |
| P-glycoprotein inhibitior | + | 0.6540 | 65.40% |
| P-glycoprotein substrate | + | 0.8297 | 82.97% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.5380 | 53.80% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.7140 | 71.40% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.8102 | 81.02% |
| CYP2C8 inhibition | - | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5704 | 57.04% |
| Carcinogenicity (trinary) | Non-required | 0.6006 | 60.06% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.9418 | 94.18% |
| Skin irritation | - | 0.7733 | 77.33% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6007 | 60.07% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.9094 | 90.94% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.6070 | 60.70% |
| Androgen receptor binding | + | 0.5828 | 58.28% |
| Thyroid receptor binding | + | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.7032 | 70.32% |
| Aromatase binding | + | 0.6301 | 63.01% |
| PPAR gamma | + | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5282 | 52.82% |
| Fish aquatic toxicity | + | 0.7113 | 71.13% |
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 | 99.71% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.45% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.97% | 93.56% |
| CHEMBL1801 | P00747 | Plasminogen | 96.98% | 92.44% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.77% | 94.66% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 96.30% | 93.85% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 95.84% | 97.29% |
| CHEMBL3468 | P55210 | Caspase-7 | 95.80% | 95.68% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.39% | 98.05% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.39% | 95.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.37% | 96.90% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 94.36% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.20% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.04% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.97% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.98% | 93.10% |
| CHEMBL3776 | Q14790 | Caspase-8 | 92.35% | 97.06% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 91.83% | 93.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.67% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.93% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.74% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.08% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.82% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.43% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.43% | 96.47% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.19% | 95.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.07% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.96% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.93% | 92.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.56% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.49% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.30% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.68% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 86.26% | 97.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.79% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.71% | 98.10% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 85.54% | 98.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.37% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.23% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.53% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.23% | 98.59% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.37% | 97.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.83% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.06% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.65% | 97.25% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.45% | 96.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.34% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.46% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 100.00% |
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 | 71543331 |
| LOTUS | LTS0139336 |
| wikiData | Q104246393 |