Surugamide J
| Internal ID | 31a86f79-9484-4c53-a555-f84837d28f21 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-12-methyl-6,9,15,18,24-penta(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C(C)C)CC2=CC=CC=C2)C(C)C)CCCCN)C(C)C)C(C)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)CC2=CC=CC=C2)C(C)C)CCCCN)C(C)C)C(C)C |
| InChI | InChI=1S/C43H71N9O8/c1-22(2)31-39(56)45-27(11)36(53)48-34(25(7)8)42(59)52-33(24(5)6)40(57)46-29(19-15-16-20-44)37(54)49-32(23(3)4)41(58)47-30(21-28-17-13-12-14-18-28)38(55)50-35(26(9)10)43(60)51-31/h12-14,17-18,22-27,29-35H,15-16,19-21,44H2,1-11H3,(H,45,56)(H,46,57)(H,47,58)(H,48,53)(H,49,54)(H,50,55)(H,51,60)(H,52,59)/t27-,29+,30-,31+,32+,33-,34+,35-/m1/s1 |
| InChI Key | YVCKNKIIKYXLFR-HUTBNGIYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H71N9O8 |
| Molecular Weight | 842.10 g/mol |
| Exact Mass | 841.54256026 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-12-methyl-6,9,15,18,24-penta(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| RefChem:186843 |
| SCHEMBL30317481 |
| CHEBI:210527 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9178 | 91.78% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6122 | 61.22% |
| OATP2B1 inhibitior | + | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein substrate | + | 0.7819 | 78.19% |
| CYP3A4 substrate | + | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.7302 | 73.02% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | - | 0.9333 | 93.33% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.9070 | 90.70% |
| CYP2C8 inhibition | - | 0.7386 | 73.86% |
| CYP inhibitory promiscuity | - | 0.9876 | 98.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7722 | 77.22% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8151 | 81.51% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | III | 0.7133 | 71.33% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.6464 | 64.64% |
| Thyroid receptor binding | + | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.6596 | 65.96% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | + | 0.7526 | 75.26% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6826 | 68.26% |
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 | 98.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.11% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.77% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.53% | 93.18% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.17% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.20% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.94% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.86% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.58% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.25% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.36% | 94.73% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.43% | 88.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.03% | 94.75% |
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 | 139590159 |
| LOTUS | LTS0199779 |
| wikiData | Q105365180 |