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Phyllomedusin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1629a634-c843-40b5-af53-721a7b55d1fc
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82N16O13S/c1-6-28(4)42(50(80)59-26-41(72)61-33(22-27(2)3)46(76)62-30(43(55)73)18-21-82-5)67-48(78)34(23-29-12-8-7-9-13-29)64-44(74)31(14-10-19-58-52(56)57)63-47(77)35(24-38(53)69)65-49(79)37-15-11-20-68(37)51(81)36(25-39(54)70)66-45(75)32-16-17-40(71)60-32/h7-9,12-13,27-28,30-37,42H,6,10-11,14-26H2,1-5H3,(H2,53,69)(H2,54,70)(H2,55,73)(H,59,80)(H,60,71)(H,61,72)(H,62,76)(H,63,77)(H,64,74)(H,65,79)(H,66,75)(H,67,78)(H4,56,57,58)/t28-,30-,31-,32-,33-,34-,35-,36-,37-,42-/m0/s1
InChI Key GGIXGYYACCFXOQ-GUXVTFBTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82N16O13S
Molecular Weight 1171.40 g/mol
Exact Mass 1170.59679791 g/mol
Topological Polar Surface Area (TPSA) 501.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.86
H-Bond Acceptor 15
H-Bond Donor 14
Rotatable Bonds 35

Synonyms

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26145-48-2
DTXSID101043460
HY-P3092
CS-0144792

2D Structure

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2D Structure of Phyllomedusin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9112 91.12%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6025 60.25%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.8821 88.21%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate + 0.5953 59.53%
CYP2D6 substrate - 0.8399 83.99%
CYP3A4 inhibition - 0.9459 94.59%
CYP2C9 inhibition - 0.8137 81.37%
CYP2C19 inhibition - 0.8081 80.81%
CYP2D6 inhibition - 0.8916 89.16%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition + 0.7448 74.48%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6912 69.12%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5432 54.32%
skin sensitisation - 0.8453 84.53%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7647 76.47%
Acute Oral Toxicity (c) III 0.6029 60.29%
Estrogen receptor binding + 0.7319 73.19%
Androgen receptor binding + 0.5540 55.40%
Thyroid receptor binding + 0.5517 55.17%
Glucocorticoid receptor binding + 0.6210 62.10%
Aromatase binding + 0.7316 73.16%
PPAR gamma + 0.6636 66.36%
Honey bee toxicity - 0.7146 71.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7439 74.39%

Targets

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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%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.62% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.44% 97.64%
CHEMBL230 P35354 Cyclooxygenase-2 99.36% 89.63%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 99.06% 95.52%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL204 P00734 Thrombin 98.68% 96.01%
CHEMBL2514 O95665 Neurotensin receptor 2 98.65% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 98.31% 96.67%
CHEMBL4123 P30989 Neurotensin receptor 1 97.71% 96.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.65% 94.66%
CHEMBL259 P32245 Melanocortin receptor 4 97.31% 95.38%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.13% 91.81%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 96.12% 98.24%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.06% 88.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.87% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.76% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.74% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.59% 90.71%
CHEMBL3837 P07711 Cathepsin L 95.46% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 95.35% 98.10%
CHEMBL1255126 O15151 Protein Mdm4 95.01% 90.20%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.76% 98.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.59% 100.00%
CHEMBL4644 P41968 Melanocortin receptor 3 94.10% 99.52%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.80% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.71% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.64% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.88% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.16% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.03% 82.69%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 91.39% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.31% 93.03%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 91.22% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.81% 97.23%
CHEMBL340 P08684 Cytochrome P450 3A4 90.22% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.39% 96.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 89.24% 96.03%
CHEMBL2535 P11166 Glucose transporter 89.12% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.66% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.84% 90.08%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.81% 96.67%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 86.75% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.94% 95.89%
CHEMBL4608 P33032 Melanocortin receptor 5 85.27% 97.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.88% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.70% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.52% 82.38%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.36% 90.24%
CHEMBL236 P41143 Delta opioid receptor 84.24% 99.35%
CHEMBL5028 O14672 ADAM10 83.99% 97.50%
CHEMBL4801 P29466 Caspase-1 83.85% 96.85%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.78% 98.89%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 82.57% 94.36%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.28% 90.24%
CHEMBL3729 P22748 Carbonic anhydrase IV 81.56% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 81.53% 98.59%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.29% 96.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.28% 88.56%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 81.18% 99.77%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 81.08% 97.43%
CHEMBL3176 O43603 Galanin receptor 2 81.02% 98.89%
CHEMBL4208 P20618 Proteasome component C5 80.02% 90.00%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 10441328
LOTUS LTS0097875
wikiData Q105008136