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Spumigin J

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 181868fc-b80b-415b-89b9-d195a0369e0c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R)-6-amino-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]-methylamino]hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44N4O8/c1-20-17-27(31(42)35(2)26(32(43)44)5-3-4-16-33)36(19-20)30(41)25(15-10-21-6-11-23(37)12-7-21)34-29(40)28(39)18-22-8-13-24(38)14-9-22/h6-9,11-14,20,25-28,37-39H,3-5,10,15-19,33H2,1-2H3,(H,34,40)(H,43,44)/t20-,25+,26+,27-,28+/m0/s1
InChI Key GYOYQEPTCVDBLP-FTNGLENOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44N4O8
Molecular Weight 612.70 g/mol
Exact Mass 612.31591437 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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CHEMBL2147467
Sspumigin J
DTXSID201335096
BDBM50391541

2D Structure

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2D Structure of Spumigin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5473 54.73%
Caco-2 - 0.8739 87.39%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4596 45.96%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8892 88.92%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8940 89.40%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8566 85.66%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.7794 77.94%
CYP3A4 inhibition - 0.8109 81.09%
CYP2C9 inhibition - 0.8023 80.23%
CYP2C19 inhibition - 0.7884 78.84%
CYP2D6 inhibition - 0.8943 89.43%
CYP1A2 inhibition - 0.9726 97.26%
CYP2C8 inhibition - 0.6463 64.63%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6357 63.57%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9435 94.35%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7096 70.96%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6078 60.78%
skin sensitisation - 0.9060 90.60%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8391 83.91%
Acute Oral Toxicity (c) III 0.6967 69.67%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.7890 78.90%
Thyroid receptor binding - 0.4938 49.38%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7080 70.80%
Honey bee toxicity - 0.7677 76.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8746 87.46%

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 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.51% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.22% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.91% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL233 P35372 Mu opioid receptor 93.29% 97.93%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 92.80% 82.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.35% 90.71%
CHEMBL236 P41143 Delta opioid receptor 91.97% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.75% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.02% 96.95%
CHEMBL237 P41145 Kappa opioid receptor 90.38% 98.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.19% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.18% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 90.15% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.39% 91.19%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.13% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.29% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.24% 100.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 87.06% 96.28%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 87.03% 98.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.89% 85.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.22% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.95% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.44% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.90% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.89% 85.11%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.04% 81.58%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.75% 96.25%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.58% 96.37%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.43% 92.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.31% 95.50%
CHEMBL1921 P47901 Vasopressin V1b receptor 80.23% 92.50%

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 71458275
LOTUS LTS0189674
wikiData Q105024004