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Microginin 680

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 9b0d932c-2f45-45ec-80e6-34bf79c2dcfd
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-1-[(2S)-2-[[(2S)-2-[(3-amino-8,8-dichloro-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42Cl2N4O8/c1-37(26(18-20-10-14-22(40)15-11-20)31(44)38-16-4-6-25(38)32(45)46)30(43)24(17-19-8-12-21(39)13-9-19)36-29(42)28(41)23(35)5-2-3-7-27(33)34/h8-15,23-28,39-41H,2-7,16-18,35H2,1H3,(H,36,42)(H,45,46)/t23?,24-,25-,26-,28?/m0/s1
InChI Key NGZPFBMYYAIAEL-SBMNFUEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H42Cl2N4O8
Molecular Weight 681.60 g/mol
Exact Mass 680.2379697 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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DTXSID201046879

2D Structure

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2D Structure of Microginin 680

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5920 59.20%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5524 55.24%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8804 88.04%
P-glycoprotein inhibitior + 0.7115 71.15%
P-glycoprotein substrate + 0.8037 80.37%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7679 76.79%
CYP3A4 inhibition - 0.6858 68.58%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.7754 77.54%
CYP2D6 inhibition - 0.8044 80.44%
CYP1A2 inhibition - 0.8651 86.51%
CYP2C8 inhibition - 0.6223 62.23%
CYP inhibitory promiscuity - 0.7882 78.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8010 80.10%
Carcinogenicity (trinary) Non-required 0.5843 58.43%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6606 66.06%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6493 64.93%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7666 76.66%
Acute Oral Toxicity (c) III 0.6583 65.83%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7245 72.45%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7054 70.54%
Aromatase binding + 0.5366 53.66%
PPAR gamma + 0.6794 67.94%
Honey bee toxicity - 0.8390 83.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6853 68.53%
Fish aquatic toxicity + 0.9521 95.21%

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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 96.93% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 95.26% 83.82%
CHEMBL3837 P07711 Cathepsin L 95.16% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.70% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 93.19% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.59% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.37% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.74% 99.17%
CHEMBL1978 P11511 Cytochrome P450 19A1 91.11% 91.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.06% 95.89%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 90.57% 92.86%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.44% 98.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.17% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 88.55% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.42% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.33% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.96% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.21% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.98% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.80% 97.09%
CHEMBL233 P35372 Mu opioid receptor 84.72% 97.93%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.44% 96.03%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.93% 82.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.90% 90.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.35% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.05% 85.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.92% 90.17%
CHEMBL1921 P47901 Vasopressin V1b receptor 81.08% 92.50%

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 139587406
LOTUS LTS0188478
wikiData Q77565330