Cyanostatin B
| Internal ID | 03376822-2401-4841-bf22-08b3e247e223 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H59N5O9/c1-5-7-8-9-10-12-30(41)35(48)37(50)42-31(23-26-14-18-28(46)19-15-26)38(51)44(4)34(25(3)6-2)39(52)45-22-11-13-33(45)36(49)43-32(40(53)54)24-27-16-20-29(47)21-17-27/h14-21,25,30-35,46-48H,5-13,22-24,41H2,1-4H3,(H,42,50)(H,43,49)(H,53,54)/t25?,30-,31+,32+,33+,34+,35+/m1/s1 |
| InChI Key | BDDHCMIGYUBMCI-CXZNUDFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H59N5O9 |
| Molecular Weight | 753.90 g/mol |
| Exact Mass | 753.43127848 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5853 | 58.53% |
| Caco-2 | - | 0.8704 | 87.04% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5137 | 51.37% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9297 | 92.97% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.8203 | 82.03% |
| CYP3A4 substrate | + | 0.7086 | 70.86% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.7669 | 76.69% |
| CYP3A4 inhibition | - | 0.5368 | 53.68% |
| CYP2C9 inhibition | - | 0.8311 | 83.11% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.8508 | 85.08% |
| CYP1A2 inhibition | - | 0.9158 | 91.58% |
| CYP2C8 inhibition | + | 0.4825 | 48.25% |
| CYP inhibitory promiscuity | - | 0.8904 | 89.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | - | 0.7876 | 78.76% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3932 | 39.32% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6066 | 60.66% |
| skin sensitisation | - | 0.8894 | 88.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8751 | 87.51% |
| Acute Oral Toxicity (c) | III | 0.6558 | 65.58% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | + | 0.6411 | 64.11% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.7625 | 76.25% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.74% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.36% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.22% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.49% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.31% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.14% | 91.81% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.83% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.74% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.91% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.48% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.24% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.76% | 92.86% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.32% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.06% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.84% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.90% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.38% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.76% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.09% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.80% | 99.35% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.49% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 89.27% | 97.79% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.23% | 95.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.16% | 93.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.91% | 91.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.89% | 93.99% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.76% | 98.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.39% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.09% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.65% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.54% | 96.95% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.00% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.48% | 90.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.40% | 82.38% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.91% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.32% | 94.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.80% | 96.67% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.64% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.77% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.75% | 98.10% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.62% | 96.37% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.45% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.13% | 97.93% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586711 |
| LOTUS | LTS0023904 |
| wikiData | Q77512782 |