Rel-Neamphamide
| Internal ID | 8ca6a9b7-5241-4e26-a7aa-b4c358eafc6c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[(2R,3R,4S)-4-[[(2S)-4-amino-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethyloctanoyl]amino]-4-oxobutanoyl]amino]-7-(diaminomethylideneamino)-2,3-dihydroxyheptanoyl]amino]-N'-[(3R,6S,9S,12R,15R,18R,19R,22S)-6-(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-15-[(1S)-1-hydroxyethyl]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-7,19-dimethyl-9-(2-methylpropyl)-2,5,8,11,14,17,21-heptaoxo-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide |
| SMILES (Canonical) | CCC(C)CC(C)C(C(C)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(C(C(=O)NC(C(C)C(C)C(=O)N)C(=O)NC1C(OC(=O)C2CCCCN2C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCCN=C(N)N)CC(C)C)C)CCC(=O)N)C(C3=CC=C(C=C3)O)OC)C)O)O)O |
| SMILES (Isomeric) | CCC(C)C[C@@H](C)[C@H]([C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)[C@H]([C@H](C(=O)NC(C(C)C(C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](C)O)CCCN=C(N)N)CC(C)C)C)CCC(=O)N)[C@@H](C3=CC=C(C=C3)O)OC)C)O)O)O |
| InChI | InChI=1S/C72H121N19O21/c1-13-34(4)31-35(5)55(96)38(8)60(100)84-45(32-50(74)95)62(102)82-43(18-16-27-80-71(76)77)56(97)57(98)67(107)86-51(36(6)37(7)59(75)99)64(104)88-53-40(10)112-70(110)48-20-14-15-29-91(48)69(109)54(58(111-12)41-21-23-42(93)24-22-41)89-63(103)47(25-26-49(73)94)90(11)68(108)46(30-33(2)3)85-61(101)44(19-17-28-81-72(78)79)83-65(105)52(39(9)92)87-66(53)106/h21-24,33-40,43-48,51-58,92-93,96-98H,13-20,25-32H2,1-12H3,(H2,73,94)(H2,74,95)(H2,75,99)(H,82,102)(H,83,105)(H,84,100)(H,85,101)(H,86,107)(H,87,106)(H,88,104)(H,89,103)(H4,76,77,80)(H4,78,79,81)/t34?,35-,36?,37?,38-,39+,40-,43+,44-,45+,46+,47+,48+,51?,52-,53-,54-,55-,56-,57-,58-/m1/s1 |
| InChI Key | NEHMZKRNSNLPQP-OYQWULOHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C72H121N19O21 |
| Molecular Weight | 1588.80 g/mol |
| Exact Mass | 1587.89844194 g/mol |
| Topological Polar Surface Area (TPSA) | 668.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -5.66 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 37 |
| CHEMBL2208227 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6520 | 65.20% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4745 | 47.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7992 | 79.92% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8884 | 88.84% |
| CYP3A4 substrate | + | 0.7595 | 75.95% |
| CYP2C9 substrate | - | 0.6128 | 61.28% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.9127 | 91.27% |
| CYP2C9 inhibition | - | 0.8084 | 80.84% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | - | 0.8782 | 87.82% |
| CYP2C8 inhibition | + | 0.8482 | 84.82% |
| CYP inhibitory promiscuity | - | 0.9879 | 98.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7167 | 71.67% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5169 | 51.69% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7054 | 70.54% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | - | 0.5255 | 52.55% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | + | 0.7861 | 78.61% |
| Glucocorticoid receptor binding | + | 0.8387 | 83.87% |
| Aromatase binding | + | 0.8139 | 81.39% |
| PPAR gamma | + | 0.7941 | 79.41% |
| Honey bee toxicity | - | 0.6244 | 62.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8640 | 86.40% |
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 | 99.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.85% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.79% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.15% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.78% | 97.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.35% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.83% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 94.51% | 96.25% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.49% | 88.42% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.30% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.27% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.24% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.73% | 95.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.42% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.41% | 91.81% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.97% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.57% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.42% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.27% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.70% | 98.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.51% | 96.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.54% | 92.88% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.42% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.39% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.29% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.27% | 82.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.17% | 99.35% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.08% | 97.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.43% | 93.03% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.97% | 90.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.35% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.75% | 97.14% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.43% | 96.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.69% | 94.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.41% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.39% | 98.35% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.34% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.61% | 95.38% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.57% | 85.83% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 83.34% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.53% | 100.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.29% | 83.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.11% | 95.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.00% | 93.67% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.80% | 90.95% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.16% | 98.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.03% | 94.50% |
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 | 71461527 |
| LOTUS | LTS0104066 |
| wikiData | Q105177929 |