PlantaeDB Logo
Login Sign-up

Microginin 761A

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 725f9c98-a59e-42ca-8f2c-e2cbc57146a1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
SMILES (Isomeric) CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
InChI InChI=1S/C38H56ClN5O9/c1-23(2)20-32(44(4)37(51)24(3)41-36(50)33(47)29(40)10-8-6-5-7-9-19-39)35(49)42-30(21-25-11-15-27(45)16-12-25)34(48)43-31(38(52)53)22-26-13-17-28(46)18-14-26/h11-18,23-24,29-33,45-47H,5-10,19-22,40H2,1-4H3,(H,41,50)(H,42,49)(H,43,48)(H,52,53)
InChI Key GWMQIVOSRJRODQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H56ClN5O9
Molecular Weight 762.30 g/mol
Exact Mass 761.3766561 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 23

Synonyms

Top
CHEBI:222191
2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2D Structure

Top
2D Structure of Microginin 761A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6947 69.47%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5863 58.63%
OATP2B1 inhibitior + 0.5626 56.26%
OATP1B1 inhibitior + 0.8928 89.28%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7954 79.54%
P-glycoprotein inhibitior + 0.7354 73.54%
P-glycoprotein substrate + 0.8161 81.61%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7844 78.44%
CYP3A4 inhibition + 0.6684 66.84%
CYP2C9 inhibition - 0.8227 82.27%
CYP2C19 inhibition - 0.7401 74.01%
CYP2D6 inhibition - 0.8648 86.48%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9159 91.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7884 78.84%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6792 67.92%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5210 52.10%
skin sensitisation - 0.8690 86.90%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8083 80.83%
Acute Oral Toxicity (c) III 0.6895 68.95%
Estrogen receptor binding + 0.8280 82.80%
Androgen receptor binding + 0.7856 78.56%
Thyroid receptor binding + 0.5576 55.76%
Glucocorticoid receptor binding + 0.6530 65.30%
Aromatase binding + 0.5434 54.34%
PPAR gamma + 0.7608 76.08%
Honey bee toxicity - 0.8483 84.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6481 64.81%
Fish aquatic toxicity + 0.9853 98.53%

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 99.76% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.68% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 99.18% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.43% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.72% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.38% 93.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.40% 90.93%
CHEMBL2514 O95665 Neurotensin receptor 2 95.04% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 94.16% 90.20%
CHEMBL236 P41143 Delta opioid receptor 94.02% 99.35%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.59% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 92.03% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.84% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.82% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.43% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.02% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.83% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.42% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.76% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.76% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.75% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.40% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.16% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 82.55% 98.35%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.85% 92.80%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.07% 90.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.06% 94.45%

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 146684928
LOTUS LTS0005375
wikiData Q104246215