PlantaeDB Logo
Login Sign-up

Microginin 764

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 bff4fe42-8d7f-43d8-b57b-47dc33d26876
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H56N6O9/c1-4-5-6-7-8-14-30(41-3)35(49)38(52)45-34(24(2)47)39(53)46-20-11-15-33(46)37(51)43-31(21-25-16-18-28(48)19-17-25)36(50)44-32(40(54)55)23-27-22-26-12-9-10-13-29(26)42-27/h9-10,12-13,16-19,22,24,30-35,41-42,47-49H,4-8,11,14-15,20-21,23H2,1-3H3,(H,43,51)(H,44,50)(H,45,52)(H,54,55)
InChI Key HQZPMNNNCIUMAW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H56N6O9
Molecular Weight 764.90 g/mol
Exact Mass 764.41087739 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

Top
2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-2-yl)propanoic acid
2-((2-(((1-(2-((1,2-dihydroxy-3-(methylamino)decylidene)amino)-3-hydroxybutanoyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-3-(1H-indol-2-yl)propanoate
2-((2-((1-(3-hydroxy-2-((2-hydroxy-3-(methylamino)decanoyl)amino)butanoyl)pyrrolidine-2-carbonyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(1H-indol-2-yl)propanoic acid
2-{[2-({[1-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-hydroxybutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-indol-2-yl)propanoate
RefChem:158632
CHEBI:214802
DTXSID901335259
N-[2-Hydroxy-3-(methylamino)decanoyl]threonylprolyltyrosyl-3-(1H-indol-2-yl)alanine

2D Structure

Top
2D Structure of Microginin 764

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6417 64.17%
Caco-2 - 0.8915 89.15%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4276 42.76%
OATP2B1 inhibitior + 0.5573 55.73%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.8967 89.67%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9248 92.48%
P-glycoprotein inhibitior + 0.7387 73.87%
P-glycoprotein substrate + 0.8149 81.49%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.7373 73.73%
CYP3A4 inhibition - 0.6107 61.07%
CYP2C9 inhibition - 0.7415 74.15%
CYP2C19 inhibition - 0.8023 80.23%
CYP2D6 inhibition - 0.8643 86.43%
CYP1A2 inhibition - 0.8618 86.18%
CYP2C8 inhibition + 0.7455 74.55%
CYP inhibitory promiscuity - 0.6935 69.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6392 63.92%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5104 51.04%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6847 68.47%
Acute Oral Toxicity (c) III 0.6554 65.54%
Estrogen receptor binding + 0.8509 85.09%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding + 0.5520 55.20%
Glucocorticoid receptor binding + 0.6061 60.61%
Aromatase binding + 0.5197 51.97%
PPAR gamma + 0.7473 74.73%
Honey bee toxicity - 0.8082 80.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9668 96.68%

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 99.96% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.65% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 99.65% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.05% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.56% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.10% 93.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.88% 95.17%
CHEMBL2514 O95665 Neurotensin receptor 2 96.61% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.58% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.39% 93.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.58% 97.64%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 95.00% 98.24%
CHEMBL1255126 O15151 Protein Mdm4 94.66% 90.20%
CHEMBL4123 P30989 Neurotensin receptor 1 94.12% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.81% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.70% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.91% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.38% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.35% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.28% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.06% 92.08%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 90.71% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.57% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.01% 91.11%
CHEMBL2535 P11166 Glucose transporter 88.33% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.18% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.39% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.31% 97.50%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 87.28% 92.86%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.18% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.46% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.84% 93.03%
CHEMBL1873 P00750 Tissue-type plasminogen activator 85.82% 93.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.61% 90.08%
CHEMBL4072 P07858 Cathepsin B 85.49% 93.67%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 85.18% 95.52%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.11% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 84.95% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.72% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.51% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.88% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.70% 88.56%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.69% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.43% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.20% 97.25%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.72% 83.14%
CHEMBL259 P32245 Melanocortin receptor 4 80.49% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.49% 100.00%

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 146683920
LOTUS LTS0016382
wikiData Q104246193