NH2-Gly-Leu-Leu-Ser-Val-Leu-Gly-Ser-Val-Ala-Lys-His-Val-Leu-Pro-His-Val-Val-Pro-Val-Ile-Ala-Glu-His-Leu-NH2
| Internal ID | f4909185-110c-4111-8584-54e737e791f0 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CN |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN |
| InChI | InChI=1S/C121H203N33O29/c1-27-69(24)98(119(181)133-71(26)101(163)137-76(35-36-91(159)160)104(166)140-81(45-72-49-125-55-129-72)107(169)138-77(99(124)161)40-58(2)3)152-118(180)96(67(20)21)150-113(175)88-34-31-39-154(88)121(183)97(68(22)23)151-117(179)95(66(18)19)147-109(171)83(47-74-51-127-57-131-74)142-112(174)87-33-30-38-153(87)120(182)84(44-62(10)11)144-116(178)94(65(16)17)146-108(170)82(46-73-50-126-56-130-73)141-103(165)75(32-28-29-37-122)136-100(162)70(25)132-114(176)92(63(12)13)148-110(172)85(53-155)135-90(158)52-128-102(164)78(41-59(4)5)143-115(177)93(64(14)15)149-111(173)86(54-156)145-106(168)80(43-61(8)9)139-105(167)79(42-60(6)7)134-89(157)48-123/h49-51,55-71,75-88,92-98,155-156H,27-48,52-54,122-123H2,1-26H3,(H2,124,161)(H,125,129)(H,126,130)(H,127,131)(H,128,164)(H,132,176)(H,133,181)(H,134,157)(H,135,158)(H,136,162)(H,137,163)(H,138,169)(H,139,167)(H,140,166)(H,141,165)(H,142,174)(H,143,177)(H,144,178)(H,145,168)(H,146,170)(H,147,171)(H,148,172)(H,149,173)(H,150,175)(H,151,179)(H,152,180)(H,159,160)/t69-,70-,71-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,92-,93-,94-,95-,96-,97-,98-/m0/s1 |
| InChI Key | QNFRRKUGGKSRBS-RFAMVQPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C121H203N33O29 |
| Molecular Weight | 2584.10 g/mol |
| Exact Mass | 2583.5458024 g/mol |
| Topological Polar Surface Area (TPSA) | 940.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -5.16 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 31 |
| Rotatable Bonds | 80 |
| Caerin 1.1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8053 | 80.53% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5020 | 50.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8729 | 87.29% |
| CYP3A4 substrate | + | 0.7374 | 73.74% |
| CYP2C9 substrate | - | 0.8107 | 81.07% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.8174 | 81.74% |
| CYP2C9 inhibition | - | 0.8984 | 89.84% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | + | 0.7633 | 76.33% |
| CYP inhibitory promiscuity | - | 0.9564 | 95.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5997 | 59.97% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7873 | 78.73% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7090 | 70.90% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9384 | 93.84% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | - | 0.6060 | 60.60% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.8349 | 83.49% |
| Glucocorticoid receptor binding | + | 0.8618 | 86.18% |
| Aromatase binding | + | 0.8340 | 83.40% |
| PPAR gamma | + | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.7246 | 72.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7111 | 71.11% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.98% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.73% | 98.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.70% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.60% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.55% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.46% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.08% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.58% | 88.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.48% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.29% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.12% | 98.10% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.07% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.88% | 93.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.88% | 96.67% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 97.75% | 94.55% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.74% | 100.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.44% | 99.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.93% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.63% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.47% | 90.71% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 95.46% | 98.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.46% | 98.24% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.42% | 96.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 95.35% | 96.85% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 95.33% | 93.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 94.84% | 95.20% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.70% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.37% | 95.38% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 94.30% | 92.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.83% | 99.17% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.43% | 96.28% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.39% | 99.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.35% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.14% | 93.00% |
| CHEMBL204 | P00734 | Thrombin | 91.49% | 96.01% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.46% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.41% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.23% | 93.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.07% | 93.18% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.51% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.47% | 91.19% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 89.08% | 92.80% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.89% | 95.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.85% | 91.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.71% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.65% | 96.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.47% | 91.81% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.14% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.95% | 95.50% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 86.74% | 90.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.53% | 93.03% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 86.44% | 97.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.35% | 82.38% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 86.09% | 91.96% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.56% | 95.52% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.40% | 97.53% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.69% | 96.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.04% | 97.50% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.89% | 99.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.71% | 82.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.67% | 87.45% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 83.62% | 99.53% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.37% | 88.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.00% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.42% | 86.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.98% | 97.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.95% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.76% | 98.59% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.75% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.69% | 97.14% |
| CHEMBL4079 | P25098 | G-protein coupled receptor kinase 2 | 81.42% | 97.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.24% | 90.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.97% | 96.25% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 80.11% | 98.33% |
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.
| Plectranthus punctatus subsp. edulis |
| PubChem | 16134128 |
| LOTUS | LTS0179059 |
| wikiData | Q105383887 |