Ranatachykinin A
| Internal ID | 8986b1ac-b242-4ec3-9369-351de6f8952f |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C4CCCN4C(=O)C(CCCCN)N |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)N |
| InChI | InChI=1S/C60H92N16O15S/c1-34(2)28-41(53(85)69-39(50(63)82)22-27-92-3)68-48(79)32-67-51(83)42(30-36-18-20-37(78)21-19-36)71-54(86)43(29-35-12-5-4-6-13-35)72-52(84)40(15-9-24-66-60(64)65)70-55(87)44(31-49(80)81)73-56(88)47-17-11-26-76(47)59(91)45(33-77)74-57(89)46-16-10-25-75(46)58(90)38(62)14-7-8-23-61/h4-6,12-13,18-21,34,38-47,77-78H,7-11,14-17,22-33,61-62H2,1-3H3,(H2,63,82)(H,67,83)(H,68,79)(H,69,85)(H,70,87)(H,71,86)(H,72,84)(H,73,88)(H,74,89)(H,80,81)(H4,64,65,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 |
| InChI Key | CBWGJMUZXSIZFG-CIRMSXBNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C60H92N16O15S |
| Molecular Weight | 1309.50 g/mol |
| Exact Mass | 1308.66487747 g/mol |
| Topological Polar Surface Area (TPSA) | 536.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -4.07 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 39 |
| 135690-47-0 |
| CHEMBL384518 |
| RTK A |
| Lys-pro-ser-pro-asp-arg-phe-tyr-gly-leu-met-NH2 |
| Ranatachykinin a(9ci) |
| RTK-A |
| DTXSID90159495 |
| LysProSerProAspArgPheTyrGlyLeuMet |
| BDBM50087851 |
| Eledoisin, 1-L-lysine-4-L-proline-6-L-arginine-8-L-tyrosine- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7779 | 77.79% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4505 | 45.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8328 | 83.28% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9741 | 97.41% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8663 | 86.63% |
| CYP3A4 substrate | + | 0.7471 | 74.71% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.7920 | 79.20% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.8219 | 82.19% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.8897 | 88.97% |
| CYP2C8 inhibition | + | 0.7534 | 75.34% |
| CYP inhibitory promiscuity | - | 0.9811 | 98.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6895 | 68.95% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6758 | 67.58% |
| skin sensitisation | - | 0.8454 | 84.54% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6062 | 60.62% |
| Acute Oral Toxicity (c) | III | 0.5678 | 56.78% |
| Estrogen receptor binding | + | 0.6466 | 64.66% |
| Androgen receptor binding | + | 0.7022 | 70.22% |
| Thyroid receptor binding | + | 0.6585 | 65.85% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.7573 | 75.73% |
| PPAR gamma | + | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.7100 | 71.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8767 | 87.67% |
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 | 99.98% | 98.95% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.75% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.53% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.93% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.91% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.88% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.62% | 93.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.62% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.53% | 98.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.94% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.35% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.92% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.54% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.25% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.11% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.87% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 95.51% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.33% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.29% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.22% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.00% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.28% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.66% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.32% | 95.38% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.06% | 98.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.81% | 96.03% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.73% | 96.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.38% | 91.81% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.24% | 98.94% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 91.94% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.18% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.04% | 98.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.47% | 83.14% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 90.19% | 92.80% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 90.09% | 99.77% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.99% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.78% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.20% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.15% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.77% | 96.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.56% | 82.86% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.11% | 95.52% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.83% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.36% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.13% | 91.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.92% | 96.47% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.76% | 85.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.48% | 88.42% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.20% | 89.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.72% | 96.85% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 84.69% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.17% | 96.95% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 83.48% | 92.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.41% | 93.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.23% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.21% | 97.64% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.83% | 97.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.81% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.78% | 99.15% |
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 | 195814 |
| LOTUS | LTS0264559 |
| wikiData | Q83027824 |