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Microginin 578C

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 5f2bf9c7-4e04-42be-97fe-4df459027a3e
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50N4O7/c1-7-8-9-10-11-12-23(31)26(36)27(37)32-20(4)28(38)33(5)24(18-21-13-15-22(35)16-14-21)29(39)34(6)25(30(40)41)17-19(2)3/h13-16,19-20,23-26,35-36H,7-12,17-18,31H2,1-6H3,(H,32,37)(H,40,41)
InChI Key PNNZPCLTHYPTIC-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N4O7
Molecular Weight 578.70 g/mol
Exact Mass 578.36794995 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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DTXSID801047568

2D Structure

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2D Structure of Microginin 578C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6590 65.90%
Caco-2 - 0.8212 82.12%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6294 62.94%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior - 0.7101 71.01%
P-glycoprotein inhibitior + 0.6838 68.38%
P-glycoprotein substrate + 0.8690 86.90%
CYP3A4 substrate + 0.6358 63.58%
CYP2C9 substrate - 0.6034 60.34%
CYP2D6 substrate - 0.7715 77.15%
CYP3A4 inhibition + 0.5690 56.90%
CYP2C9 inhibition - 0.8140 81.40%
CYP2C19 inhibition - 0.7850 78.50%
CYP2D6 inhibition - 0.8733 87.33%
CYP1A2 inhibition - 0.8789 87.89%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9433 94.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6874 68.74%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9449 94.49%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8658 86.58%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8405 84.05%
Acute Oral Toxicity (c) III 0.6957 69.57%
Estrogen receptor binding + 0.6931 69.31%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding - 0.4939 49.39%
Glucocorticoid receptor binding + 0.6847 68.47%
Aromatase binding + 0.5906 59.06%
PPAR gamma + 0.6018 60.18%
Honey bee toxicity - 0.9123 91.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5114 51.14%
Fish aquatic toxicity + 0.9561 95.61%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 97.85% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.85% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.57% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 97.34% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.22% 97.29%
CHEMBL3837 P07711 Cathepsin L 96.13% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 95.16% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 94.11% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 93.71% 90.20%
CHEMBL268 P43235 Cathepsin K 92.59% 96.85%
CHEMBL236 P41143 Delta opioid receptor 92.37% 99.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.18% 90.93%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.52% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.53% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.19% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.34% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.90% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 88.19% 98.35%
CHEMBL2996 Q05655 Protein kinase C delta 88.12% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.07% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.35% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.90% 93.10%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.22% 96.37%
CHEMBL1907 P15144 Aminopeptidase N 85.70% 93.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.40% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 84.12% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.10% 92.08%
CHEMBL4072 P07858 Cathepsin B 82.86% 93.67%
CHEMBL3891 P07384 Calpain 1 82.43% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.39% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.27% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.80% 91.19%

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 146684948
LOTUS LTS0166777
wikiData Q104246320