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Spumigin 654

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 cb3c87c5-4b2b-47c7-8387-2f697e5dff69
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[1-[2-[[2-acetyloxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42N6O9/c1-19(39)47-27(18-21-8-13-23(41)14-9-21)29(43)36-24(15-10-20-6-11-22(40)12-7-20)30(44)38-17-3-5-26(38)28(42)37-25(31(45)46)4-2-16-35-32(33)34/h6-9,11-14,24-27,40-41H,2-5,10,15-18H2,1H3,(H,36,43)(H,37,42)(H,45,46)(H4,33,34,35)
InChI Key PAHUSUOEHURDBG-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42N6O9
Molecular Weight 654.70 g/mol
Exact Mass 654.30132694 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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2-[[1-[2-[[2-acetyloxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
2-(((1-(2-((2-(acetyloxy)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-4-(4-hydroxyphenyl)butanoyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-5-carbamimidamidopentanoate
2-((1-(2-((2-acetyloxy-3-(4-hydroxyphenyl)propanoyl)amino)-4-(4-hydroxyphenyl)butanoyl)pyrrolidine-2-carbonyl)amino)-5-(diaminomethylideneamino)pentanoic acid
2-({[1-(2-{[2-(acetyloxy)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoate
RefChem:185067
SPU 654
(2-(2-acetoxy-3-(4-hydroxyphenyl)propanamido)-4-(4-hydroxyphenyl)butanoyl)prolylarginine
CHEBI:221536
DTXSID901047397

2D Structure

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2D Structure of Spumigin 654

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8935 89.35%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7277 72.77%
OATP2B1 inhibitior - 0.7112 71.12%
OATP1B1 inhibitior + 0.8822 88.22%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8694 86.94%
P-glycoprotein inhibitior + 0.7740 77.40%
P-glycoprotein substrate + 0.8066 80.66%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition - 0.6968 69.68%
CYP2C9 inhibition - 0.7812 78.12%
CYP2C19 inhibition - 0.7593 75.93%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.8956 89.56%
CYP2C8 inhibition - 0.5628 56.28%
CYP inhibitory promiscuity - 0.9038 90.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5948 59.48%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9353 93.53%
Skin irritation - 0.7710 77.10%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3695 36.95%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5199 51.99%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6006 60.06%
Acute Oral Toxicity (c) III 0.6615 66.15%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding + 0.5688 56.88%
Glucocorticoid receptor binding + 0.6453 64.53%
Aromatase binding + 0.5326 53.26%
PPAR gamma + 0.7425 74.25%
Honey bee toxicity - 0.7731 77.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8528 85.28%

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 99.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 97.73% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.61% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.47% 98.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 96.03% 96.67%
CHEMBL3837 P07711 Cathepsin L 95.93% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.43% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.38% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.43% 95.89%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 93.64% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.59% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.06% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.01% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.68% 95.89%
CHEMBL233 P35372 Mu opioid receptor 91.68% 97.93%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 91.60% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.93% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.64% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.30% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.86% 97.64%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.86% 98.24%
CHEMBL1808 P12821 Angiotensin-converting enzyme 89.77% 93.39%
CHEMBL237 P41145 Kappa opioid receptor 89.36% 98.10%
CHEMBL1255126 O15151 Protein Mdm4 89.16% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.85% 100.00%
CHEMBL204 P00734 Thrombin 88.61% 96.01%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.09% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.00% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.01% 96.03%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.48% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.67% 96.00%
CHEMBL4123 P30989 Neurotensin receptor 1 84.58% 96.67%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.44% 82.86%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.75% 93.00%
CHEMBL236 P41143 Delta opioid receptor 83.67% 99.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.33% 85.00%
CHEMBL249 P25103 Neurokinin 1 receptor 83.26% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.13% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.14% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684834
LOTUS LTS0107115
wikiData Q104246309