Curvopeptin-6
| Internal ID | 2a652629-c5cf-4910-8094-46a0cb4421c1 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[2-[24-[[3-[[6-amino-2-[[2-[[24-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-18-benzyl-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]-2-oxoethyl]-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C122H182N26O33S2/c1-60(2)39-76(122(180)181)49-94(151)90-56-182-58-92(118(176)133-70(18)105(163)139-87(48-74-31-25-22-26-32-74)109(167)131-71(19)106(164)148-100(72(20)149)120(178)144-82(41-62(5)6)110(168)134-77(52-125-90)40-61(3)4)147-121(179)101(159)81(47-73-29-23-21-24-30-73)137-108(166)80(33-27-28-38-123)136-116(174)89(51-99(157)158)143-119(177)93-59-183-57-91(145-113(171)86(45-66(13)14)142-115(173)88(50-98(155)156)135-97(154)55-127-95(152)53-126-96(153)54-128-107(165)79(124)46-75-34-36-78(150)37-35-75)117(175)132-68(16)103(161)129-67(15)102(160)130-69(17)104(162)138-83(42-63(7)8)111(169)140-84(43-64(9)10)112(170)141-85(44-65(11)12)114(172)146-93/h21-26,29-32,34-37,60-67,70,72,76-77,79-93,100,125,149-150H,16-17,19,27-28,33,38-59,123-124H2,1-15,18,20H3,(H,126,153)(H,127,152)(H,128,165)(H,129,161)(H,130,160)(H,131,167)(H,132,175)(H,133,176)(H,134,168)(H,135,154)(H,136,174)(H,137,166)(H,138,162)(H,139,163)(H,140,169)(H,141,170)(H,142,173)(H,143,177)(H,144,178)(H,145,171)(H,146,172)(H,147,179)(H,148,164)(H,155,156)(H,157,158)(H,180,181) |
| InChI Key | FYDIGNARRXKELX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C122H182N26O33S2 |
| Molecular Weight | 2605.00 g/mol |
| Exact Mass | 2604.2837595 g/mol |
| Topological Polar Surface Area (TPSA) | 970.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -4.27 |
| H-Bond Acceptor | 35 |
| H-Bond Donor | 31 |
| Rotatable Bonds | 54 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5436 | 54.36% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6011 | 60.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9020 | 90.20% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9628 | 96.28% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8763 | 87.63% |
| CYP3A4 substrate | + | 0.7609 | 76.09% |
| CYP2C9 substrate | - | 0.6038 | 60.38% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | - | 0.6777 | 67.77% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.8190 | 81.90% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.8376 | 83.76% |
| CYP2C8 inhibition | + | 0.8518 | 85.18% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7243 | 72.43% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5132 | 51.32% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8818 | 88.18% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5369 | 53.69% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | - | 0.6125 | 61.25% |
| Androgen receptor binding | + | 0.7783 | 77.83% |
| Thyroid receptor binding | + | 0.8244 | 82.44% |
| Glucocorticoid receptor binding | + | 0.8568 | 85.68% |
| Aromatase binding | + | 0.8285 | 82.85% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.6172 | 61.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 99.99% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.95% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.93% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.73% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.71% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.69% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.41% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 98.48% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 98.27% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.99% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.75% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.95% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.88% | 97.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.60% | 92.29% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.78% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.31% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.77% | 90.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.65% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.63% | 91.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.48% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.38% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.23% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.96% | 89.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.57% | 82.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.37% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.34% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.17% | 99.15% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.51% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.41% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.39% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.25% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.84% | 96.47% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.59% | 85.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.44% | 88.42% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.37% | 95.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.25% | 85.11% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 89.89% | 88.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.71% | 96.95% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.24% | 98.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.00% | 96.90% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 88.99% | 98.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.75% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.10% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.39% | 94.66% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.19% | 96.11% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.12% | 96.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.54% | 82.86% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.59% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.95% | 91.19% |
| CHEMBL3468 | P55210 | Caspase-7 | 83.93% | 95.68% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.57% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 83.50% | 94.55% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 82.03% | 96.21% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.55% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.95% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.42% | 97.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.26% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586463 |
| LOTUS | LTS0170478 |
| wikiData | Q105004431 |