PlantaeDB Logo
Login Sign-up

Microginin 743

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

Top
Internal ID 9a32d170-31ca-4f36-b286-78f1337de34f
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-28(39)33(47)36(50)42-31(22-44)37(51)43(4)32(19-23(2)3)35(49)40-29(20-24-11-15-26(45)16-12-24)34(48)41-30(38(52)53)21-25-13-17-27(46)18-14-25/h11-18,23,28-33,44-47H,5-10,19-22,39H2,1-4H3,(H,40,49)(H,41,48)(H,42,50)(H,52,53)
InChI Key BAXHGTFYPXBRRP-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H57N5O10
Molecular Weight 743.90 g/mol
Exact Mass 743.41054303 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

Top
DTXSID601046633

2D Structure

Top
2D Structure of Microginin 743

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7637 76.37%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5545 55.45%
OATP2B1 inhibitior + 0.5619 56.19%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8233 82.33%
P-glycoprotein inhibitior + 0.7255 72.55%
P-glycoprotein substrate + 0.7838 78.38%
CYP3A4 substrate + 0.6489 64.89%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7874 78.74%
CYP3A4 inhibition + 0.7485 74.85%
CYP2C9 inhibition - 0.8131 81.31%
CYP2C19 inhibition - 0.7999 79.99%
CYP2D6 inhibition - 0.7945 79.45%
CYP1A2 inhibition - 0.8952 89.52%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9247 92.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6673 66.73%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.8039 80.39%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6795 67.95%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6535 65.35%
skin sensitisation - 0.8720 87.20%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8593 85.93%
Acute Oral Toxicity (c) III 0.7162 71.62%
Estrogen receptor binding + 0.8475 84.75%
Androgen receptor binding + 0.7648 76.48%
Thyroid receptor binding + 0.5281 52.81%
Glucocorticoid receptor binding + 0.6553 65.53%
Aromatase binding + 0.5498 54.98%
PPAR gamma + 0.7400 74.00%
Honey bee toxicity - 0.9122 91.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5803 58.03%
Fish aquatic toxicity + 0.9723 97.23%

Targets

Top

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 99.90% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.67% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 99.38% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.47% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.81% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 97.01% 90.20%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.90% 97.29%
CHEMBL236 P41143 Delta opioid receptor 96.14% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 95.87% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.63% 93.10%
CHEMBL268 P43235 Cathepsin K 92.92% 96.85%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.84% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 92.22% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.90% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.12% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.71% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 90.28% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.16% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.84% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.76% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.54% 91.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.85% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 86.62% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.48% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.26% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.07% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.31% 91.19%
CHEMBL1907 P15144 Aminopeptidase N 85.00% 93.31%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.36% 96.37%
CHEMBL242 Q92731 Estrogen receptor beta 84.12% 98.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.90% 90.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.68% 96.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.19% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.95% 91.11%
CHEMBL4072 P07858 Cathepsin B 82.36% 93.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.01% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.78% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.39% 97.14%

Plants that contains it

Top
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

Top
PubChem 146684927
LOTUS LTS0184324
wikiData Q104246214