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Spumigin B2

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 54c397fc-28cb-4761-acf7-4e9b31784057
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-5-(diaminomethylideneamino)-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42N6O8/c1-18-15-25(27(41)36-24(30(44)45)3-2-14-34-31(32)33)37(17-18)29(43)23(13-8-19-4-9-21(38)10-5-19)35-28(42)26(40)16-20-6-11-22(39)12-7-20/h4-7,9-12,18,23-26,38-40H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,41)(H,44,45)(H4,32,33,34)/t18-,23+,24+,25-,26+/m0/s1
InChI Key MNCDUGJJFHDUNT-XAQLEQOKSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42N6O8
Molecular Weight 626.70 g/mol
Exact Mass 626.30641232 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.02
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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(2R)-5-(diaminomethylideneamino)-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]pentanoic acid
(2R)-5-(diaminomethylideneamino)-2-(((2S,4S)-1-((2R)-2-(((2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)-4-(4-hydroxyphenyl)butanoyl)-4-methylpyrrolidine-2-carbonyl)amino)pentanoic acid
RefChem:185070
(R)-5-guanidino-2-((2S,4S)-1-((R)-2-((R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido)-4-(4-hydroxyphenyl)butanoyl)-4-methylpyrrolidine-2-carboxamido)pentanoic acid
184682-40-4
CHEBI:211276
DTXSID201046629

2D Structure

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2D Structure of Spumigin B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6577 65.77%
Caco-2 - 0.8945 89.45%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6946 69.46%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7410 74.10%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.8341 83.41%
CYP3A4 substrate + 0.6994 69.94%
CYP2C9 substrate - 0.5978 59.78%
CYP2D6 substrate - 0.8221 82.21%
CYP3A4 inhibition - 0.8364 83.64%
CYP2C9 inhibition - 0.8349 83.49%
CYP2C19 inhibition - 0.7651 76.51%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.9197 91.97%
CYP2C8 inhibition - 0.5890 58.90%
CYP inhibitory promiscuity - 0.9632 96.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3606 36.06%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5734 57.34%
skin sensitisation - 0.8720 87.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6677 66.77%
Acute Oral Toxicity (c) III 0.6544 65.44%
Estrogen receptor binding + 0.7920 79.20%
Androgen receptor binding + 0.7709 77.09%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.6387 63.87%
Aromatase binding + 0.5291 52.91%
PPAR gamma + 0.7274 72.74%
Honey bee toxicity - 0.7944 79.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8940 89.40%

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 99.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.08% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.50% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.11% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.81% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 93.32% 100.00%
CHEMBL236 P41143 Delta opioid receptor 92.30% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.09% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.33% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.30% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.12% 93.10%
CHEMBL233 P35372 Mu opioid receptor 90.19% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.96% 82.69%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.50% 98.33%
CHEMBL3837 P07711 Cathepsin L 89.43% 96.61%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.41% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.76% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 88.70% 90.20%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 88.35% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.44% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.19% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.07% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.59% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.86% 91.19%
CHEMBL206 P03372 Estrogen receptor alpha 84.69% 97.64%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.62% 95.58%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.53% 85.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.33% 92.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.21% 86.33%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.98% 82.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.75% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.60% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.28% 96.00%
CHEMBL4072 P07858 Cathepsin B 81.66% 93.67%
CHEMBL2535 P11166 Glucose transporter 80.97% 98.75%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 80.71% 81.58%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.25% 96.28%

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 15342342
LOTUS LTS0031848
wikiData Q77493079