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Detoxin C1

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 e4c6502d-6eb5-4a6f-a028-fd7b8f468ba2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]propanoic acid
SMILES (Canonical) CC(C)C(C(=O)N1CCC(C1C(CC(=O)O)OC(=O)C(CC2=CC=CC=C2)NC(=O)C)OC(=O)C)N
SMILES (Isomeric) CC(C)[C@@H](C(=O)N1CC[C@H]([C@H]1[C@H](CC(=O)O)OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C)OC(=O)C)N
InChI InChI=1S/C25H35N3O8/c1-14(2)22(26)24(33)28-11-10-19(35-16(4)30)23(28)20(13-21(31)32)36-25(34)18(27-15(3)29)12-17-8-6-5-7-9-17/h5-9,14,18-20,22-23H,10-13,26H2,1-4H3,(H,27,29)(H,31,32)/t18-,19+,20-,22-,23-/m0/s1
InChI Key WVEVNNJWNJDGSX-QWCYLASJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H35N3O8
Molecular Weight 505.60 g/mol
Exact Mass 505.24241508 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP -1.20
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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Detoxin C1 [MI]
Detoxin calpha1
74717-53-6
UNII-Y7SRQ09W8R
Y7SRQ09W8R
L-Phenylalanine, N-acetyl-, (1S)-1-((2S,3R)-3-(acetyloxy)-1-((2S)-2-amino-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-2-carboxyethyl ester
(S)-3-((2S,3R)-1-(L-valyl)-3-acetoxypyrrolidin-2-yl)-3-((acetyl-L-phenylalanyl)oxy)propanoic acid
DETOXIN C.ALPHA.1
Q27294359
(3S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]propanoic acid

2D Structure

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2D Structure of Detoxin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5916 59.16%
Caco-2 - 0.7944 79.44%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6582 65.82%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.9199 91.99%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7924 79.24%
P-glycoprotein inhibitior + 0.7346 73.46%
P-glycoprotein substrate + 0.6952 69.52%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8054 80.54%
CYP3A4 inhibition - 0.8600 86.00%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.7939 79.39%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.9179 91.79%
CYP2C8 inhibition - 0.6716 67.16%
CYP inhibitory promiscuity - 0.8857 88.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6385 63.85%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9718 97.18%
Skin irritation - 0.8125 81.25%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6504 65.04%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6512 65.12%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5843 58.43%
Acute Oral Toxicity (c) III 0.6220 62.20%
Estrogen receptor binding + 0.6936 69.36%
Androgen receptor binding + 0.5354 53.54%
Thyroid receptor binding + 0.5147 51.47%
Glucocorticoid receptor binding + 0.7597 75.97%
Aromatase binding - 0.6042 60.42%
PPAR gamma + 0.6634 66.34%
Honey bee toxicity - 0.8485 84.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.5461 54.61%

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 99.73% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.54% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.53% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.84% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.64% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.41% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.82% 94.23%
CHEMBL1255126 O15151 Protein Mdm4 89.66% 90.20%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.01% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL5028 O14672 ADAM10 88.73% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.73% 94.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.45% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.79% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.27% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.27% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.10% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.18% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.07% 97.14%
CHEMBL3837 P07711 Cathepsin L 81.37% 96.61%

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 20054889
LOTUS LTS0164374
wikiData Q27294359