H-Val-Phe-Gln-Phe-Leu-Gly-Lys-Ile-Ile-His-His-Val-Gly-Asn-Phe-Val-His-Gly-Phe-Ser-His-Val-Phe-NH2
| Internal ID | eab4fb5e-1ad4-4b17-8125-6d0e51fabf01 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CN=CN2)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)NC(CC4=CN=CN4)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CO)C(=O)NC(CC6=CN=CN6)C(=O)NC(C(C)C)C(=O)NC(CC7=CC=CC=C7)C(=O)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(CCC(=O)N)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(C(C)C)N |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC4=CN=CN4)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H](C(C)C)N |
| InChI | InChI=1S/C131H185N35O26/c1-15-76(13)110(166-131(192)111(77(14)16-2)165-116(177)87(44-32-33-47-132)148-103(170)63-141-113(174)90(48-71(3)4)153-119(180)92(51-80-38-26-19-27-39-80)154-115(176)88(45-46-101(133)168)151-118(179)93(52-81-40-28-20-29-41-81)158-126(187)106(135)72(5)6)130(191)160-96(55-84-60-138-68-145-84)120(181)156-97(56-85-61-139-69-146-85)123(184)162-107(73(7)8)127(188)143-65-105(172)150-99(58-102(134)169)121(182)155-94(53-82-42-30-21-31-43-82)122(183)163-109(75(11)12)129(190)159-95(54-83-59-137-67-144-83)114(175)142-64-104(171)149-91(50-79-36-24-18-25-37-79)117(178)161-100(66-167)125(186)157-98(57-86-62-140-70-147-86)124(185)164-108(74(9)10)128(189)152-89(112(136)173)49-78-34-22-17-23-35-78/h17-31,34-43,59-62,67-77,87-100,106-111,167H,15-16,32-33,44-58,63-66,132,135H2,1-14H3,(H2,133,168)(H2,134,169)(H2,136,173)(H,137,144)(H,138,145)(H,139,146)(H,140,147)(H,141,174)(H,142,175)(H,143,188)(H,148,170)(H,149,171)(H,150,172)(H,151,179)(H,152,189)(H,153,180)(H,154,176)(H,155,182)(H,156,181)(H,157,186)(H,158,187)(H,159,190)(H,160,191)(H,161,178)(H,162,184)(H,163,183)(H,164,185)(H,165,177)(H,166,192)/t76-,77-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-,110-,111-/m0/s1 |
| InChI Key | RSNVQBIWIXHDBE-VUDFIHAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C131H185N35O26 |
| Molecular Weight | 2666.10 g/mol |
| Exact Mass | 2665.4263560 g/mol |
| Topological Polar Surface Area (TPSA) | 957.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | -4.54 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 32 |
| Rotatable Bonds | 83 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5135 | 51.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8032 | 80.32% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8841 | 88.41% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9747 | 97.47% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8675 | 86.75% |
| CYP3A4 substrate | + | 0.7117 | 71.17% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.5290 | 52.90% |
| CYP2C9 inhibition | - | 0.8327 | 83.27% |
| CYP2C19 inhibition | - | 0.8176 | 81.76% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | + | 0.7845 | 78.45% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7271 | 72.71% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9484 | 94.84% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7554 | 75.54% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | - | 0.6162 | 61.62% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | + | 0.8217 | 82.17% |
| Glucocorticoid receptor binding | + | 0.8622 | 86.22% |
| Aromatase binding | + | 0.8246 | 82.46% |
| PPAR gamma | + | 0.7787 | 77.87% |
| Honey bee toxicity | - | 0.7664 | 76.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6467 | 64.67% |
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 | 99.92% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.44% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.31% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.29% | 90.17% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.76% | 98.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.02% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.51% | 99.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.32% | 88.42% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.08% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.28% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.14% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.40% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.82% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.51% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.51% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.61% | 95.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.82% | 87.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.74% | 98.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.15% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.06% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.97% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.26% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.12% | 93.03% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.50% | 86.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.16% | 96.85% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 85.93% | 98.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.93% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.69% | 91.81% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.74% | 93.18% |
| CHEMBL3984 | Q99640 | Tyrosine- and threonine-specific cdc2-inhibitory kinase | 84.60% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.43% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.37% | 89.63% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.34% | 89.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.74% | 82.69% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.64% | 96.67% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 82.37% | 92.80% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.56% | 82.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.45% | 97.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.85% | 96.28% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.65% | 97.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.12% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16143296 |
| LOTUS | LTS0156555 |
| wikiData | Q105244779 |