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Guadinomine D

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 5c6f5a7c-1422-43bb-b73b-251ea0b7ef36
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[2-acetamido-3-amino-8-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7-dihydroxyoctanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H40N8O8/c1-9(2)16(20(36)37)29-18(34)10(3)26-19(35)17(27-11(4)31)13(23)5-6-14(32)15(33)7-12-8-30(22(25)38)21(24)28-12/h9-10,12-17,32-33H,5-8,23H2,1-4H3,(H2,24,28)(H2,25,38)(H,26,35)(H,27,31)(H,29,34)(H,36,37)/t10-,12?,13?,14?,15?,16-,17?/m0/s1
InChI Key ZPHINSWGSDLJGU-UFDXCKQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H40N8O8
Molecular Weight 544.60 g/mol
Exact Mass 544.29691026 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -3.48
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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(2S)-2-[[(2S)-2-[[2-acetamido-3-amino-8-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7-dihydroxyoctanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

2D Structure

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2D Structure of Guadinomine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6468 64.68%
Caco-2 - 0.8885 88.85%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5952 59.52%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.9278 92.78%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6921 69.21%
P-glycoprotein inhibitior - 0.4608 46.08%
P-glycoprotein substrate + 0.7996 79.96%
CYP3A4 substrate + 0.6005 60.05%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8178 81.78%
CYP3A4 inhibition - 0.9360 93.60%
CYP2C9 inhibition - 0.8881 88.81%
CYP2C19 inhibition - 0.8441 84.41%
CYP2D6 inhibition - 0.9216 92.16%
CYP1A2 inhibition - 0.8695 86.95%
CYP2C8 inhibition - 0.8870 88.70%
CYP inhibitory promiscuity - 0.9789 97.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5943 59.43%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9417 94.17%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5411 54.11%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4713 47.13%
Acute Oral Toxicity (c) III 0.5978 59.78%
Estrogen receptor binding + 0.6563 65.63%
Androgen receptor binding + 0.5260 52.60%
Thyroid receptor binding + 0.5240 52.40%
Glucocorticoid receptor binding + 0.6621 66.21%
Aromatase binding + 0.6458 64.58%
PPAR gamma + 0.5632 56.32%
Honey bee toxicity - 0.9264 92.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.6096 60.96%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.45% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.29% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 92.17% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.73% 93.56%
CHEMBL3308 P55212 Caspase-6 90.20% 97.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.26% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.06% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.77% 98.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.42% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.37% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.50% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.34% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.88% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.68% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.61% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.32% 100.00%
CHEMBL3776 Q14790 Caspase-8 82.59% 97.06%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.95% 93.10%
CHEMBL5028 O14672 ADAM10 81.42% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.20% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.12% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.91% 92.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.72% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%

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 24864280
LOTUS LTS0253006
wikiData Q75064851