Spumigin 582a

Details

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Internal ID 40516e9e-abb4-472f-874e-2e6592b71e17
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical) C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)C=O
SMILES (Isomeric) C1CC(N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)C=O
InChI InChI=1S/C29H38N6O7/c30-29(31)32-13-1-3-20(17-36)33-26(40)24-4-2-14-35(24)28(42)23(15-18-5-9-21(37)10-6-18)34-27(41)25(39)16-19-7-11-22(38)12-8-19/h5-12,17,20,23-25,37-39H,1-4,13-16H2,(H,33,40)(H,34,41)(H4,30,31,32)/t20?,23-,24?,25+/m0/s1
InChI Key NUDLACNKYRKLHR-DBMPWETRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38N6O7
Molecular Weight 582.60 g/mol
Exact Mass 582.28019757 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.54
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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DTXSID401046956

2D Structure

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2D Structure of Spumigin 582a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7371 73.71%
Caco-2 - 0.9010 90.10%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7705 77.05%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8854 88.54%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8909 89.09%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.8209 82.09%
CYP3A4 substrate + 0.6828 68.28%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.7653 76.53%
CYP3A4 inhibition - 0.8216 82.16%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.7960 79.60%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.9099 90.99%
CYP2C8 inhibition - 0.5680 56.80%
CYP inhibitory promiscuity - 0.9741 97.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5945 59.45%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9492 94.92%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4943 49.43%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5756 57.56%
skin sensitisation - 0.8727 87.27%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6672 66.72%
Acute Oral Toxicity (c) III 0.6584 65.84%
Estrogen receptor binding + 0.7385 73.85%
Androgen receptor binding + 0.6776 67.76%
Thyroid receptor binding + 0.5339 53.39%
Glucocorticoid receptor binding + 0.6509 65.09%
Aromatase binding + 0.5830 58.30%
PPAR gamma + 0.7345 73.45%
Honey bee toxicity - 0.8341 83.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6826 68.26%

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 99.19% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.09% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.25% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.19% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.00% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 93.61% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.49% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.47% 97.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.29% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.29% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 92.20% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.97% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.82% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.18% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.68% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.53% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.34% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.78% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 89.22% 83.14%
CHEMBL4123 P30989 Neurotensin receptor 1 88.35% 96.67%
CHEMBL4208 P20618 Proteasome component C5 88.35% 90.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.94% 94.66%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.62% 96.03%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.21% 98.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.96% 100.00%
CHEMBL204 P00734 Thrombin 85.92% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.61% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.28% 93.00%
CHEMBL2535 P11166 Glucose transporter 83.33% 98.75%
CHEMBL259 P32245 Melanocortin receptor 4 82.75% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.38% 82.69%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.81% 83.10%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.25% 95.00%

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.
Capsicum annuum

Cross-Links

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PubChem 146684837
LOTUS LTS0144679
wikiData Q105350642