Nostophycin B
| Internal ID | 43df4c78-a948-4b37-ab50-0d19b2390516 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(6R,9R,18S,25R)-6-benzyl-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-3-propan-2-yl-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide |
| SMILES (Canonical) | CC(C)C1C(=O)N2CCCC2C(=O)NC(C(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)CC(CCCC5=CC=CC=C5)O |
| SMILES (Isomeric) | CC(C)C1C(=O)N2CCC[C@@H]2C(=O)NC(C(C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@@H]3C(=O)N[C@@H](C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)CC(CCCC5=CC=CC=C5)O |
| InChI | InChI=1S/C45H62N8O10/c1-27(2)38-45(63)53-23-11-19-35(53)43(61)49-32(25-30(54)17-9-16-28-12-5-3-6-13-28)39(57)44(62)48-31(20-21-36(46)55)40(58)47-26-37(56)52-22-10-18-34(52)42(60)50-33(41(59)51-38)24-29-14-7-4-8-15-29/h3-8,12-15,27,30-35,38-39,54,57H,9-11,16-26H2,1-2H3,(H2,46,55)(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)/t30?,31-,32?,33+,34+,35+,38?,39?/m0/s1 |
| InChI Key | PLGIVKLVRGIMTH-URPROHAVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H62N8O10 |
| Molecular Weight | 875.00 g/mol |
| Exact Mass | 874.45889020 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| 3-[(6R,9R,18S,25R)-6-benzyl-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-3-propan-2-yl-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide |
| 3-((6R,9R,18S,25R)-6-benzyl-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-3-propan-2-yl-1,4,7,13,16,19,23-heptazatricyclo(23.3.0.09,13)octacosan-18-yl)propanamide |
| 3-((6R,9R,18S,25R)-6-Benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(propan-2-yl)-1,4,7,13,16,19,23-heptaazatricyclo(23.3.0.0,)octacosa-4,7,16,19,23-pentaen-18-yl)propanimidate |
| 3-((9S,15aR,24R,26aR)-24-benzyl-12-hydroxy-13-(2-hydroxy-5-phenylpentyl)-21-isopropyl-5,8,11,15,20,23,26-heptaoxotetracosahydro-1H,5H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16,19)heptaazacyclodocosin-9-yl)propanamide |
| 3-((9S,15aR,24R,26aR)-24-benzyl-12-hydroxy-13-(2-hydroxy-5-phenylpentyl)-21-isopropyl-5,8,11,15,20,23,26-heptaoxotetracosahydro-1H,5H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16,19]heptaazacyclodocosin-9-yl)propanamide |
| 3-[(6R,9R,18S,25R)-6-Benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(propan-2-yl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0,]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidate |
| RefChem:166779 |
| CHEBI:213438 |
| DTXSID801047520 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6261 | 62.61% |
| Caco-2 | - | 0.8751 | 87.51% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5623 | 56.23% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | + | 0.8872 | 88.72% |
| CYP3A4 substrate | + | 0.7136 | 71.36% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7806 | 78.06% |
| CYP3A4 inhibition | - | 0.9145 | 91.45% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.8415 | 84.15% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.9661 | 96.61% |
| CYP2C8 inhibition | + | 0.5973 | 59.73% |
| CYP inhibitory promiscuity | - | 0.9448 | 94.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6539 | 65.39% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3753 | 37.53% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5431 | 54.31% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8545 | 85.45% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.7025 | 70.25% |
| Thyroid receptor binding | + | 0.5669 | 56.69% |
| Glucocorticoid receptor binding | + | 0.5461 | 54.61% |
| Aromatase binding | + | 0.5693 | 56.93% |
| PPAR gamma | + | 0.7642 | 76.42% |
| Honey bee toxicity | - | 0.7873 | 78.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4613 | 46.13% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.73% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.98% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.94% | 97.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.67% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.14% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.78% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.68% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.32% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.29% | 93.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 90.52% | 94.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.07% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.83% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.61% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.83% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.39% | 96.47% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.36% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.14% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.75% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.88% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.33% | 96.31% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.22% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.76% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.71% | 98.33% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 80.77% | 87.50% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.06% | 92.00% |
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compound!
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| PubChem | 146683735 |
| LOTUS | LTS0041989 |
| wikiData | Q105210899 |