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Microginin KR781

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 fbf1e7d2-eff6-4486-b01e-8a6211afb648
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical) CCCCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC(C)C)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)OC)O)NC
SMILES (Isomeric) CCCCCCC[C@H]([C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)OC)O)NC
InChI InChI=1S/C42H63N5O9/c1-7-8-9-10-11-13-32(43-4)37(50)39(52)44-33(25-28-15-19-30(48)20-16-28)40(53)46(5)36(24-27(2)3)41(54)47-23-12-14-35(47)38(51)45-34(42(55)56-6)26-29-17-21-31(49)22-18-29/h15-22,27,32-37,43,48-50H,7-14,23-26H2,1-6H3,(H,44,52)(H,45,51)/t32-,33+,34+,35+,36+,37-/m1/s1
InChI Key FSQHYAPXIVZVRY-OBWIRWOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H63N5O9
Molecular Weight 782.00 g/mol
Exact Mass 781.46257860 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Microginin KR781

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4834 48.34%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6588 65.88%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9086 90.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9531 95.31%
P-glycoprotein inhibitior + 0.7612 76.12%
P-glycoprotein substrate + 0.8548 85.48%
CYP3A4 substrate + 0.7518 75.18%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.7118 71.18%
CYP3A4 inhibition + 0.6500 65.00%
CYP2C9 inhibition - 0.7357 73.57%
CYP2C19 inhibition - 0.7685 76.85%
CYP2D6 inhibition - 0.8151 81.51%
CYP1A2 inhibition - 0.9240 92.40%
CYP2C8 inhibition + 0.6757 67.57%
CYP inhibitory promiscuity - 0.7089 70.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7884 78.84%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.8637 86.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4611 46.11%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7611 76.11%
Acute Oral Toxicity (c) III 0.6749 67.49%
Estrogen receptor binding + 0.8505 85.05%
Androgen receptor binding + 0.7545 75.45%
Thyroid receptor binding + 0.5388 53.88%
Glucocorticoid receptor binding + 0.6668 66.68%
Aromatase binding + 0.5330 53.30%
PPAR gamma + 0.7738 77.38%
Honey bee toxicity - 0.7926 79.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5452 54.52%
Fish aquatic toxicity + 0.9885 98.85%

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 99.95% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.84% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 99.61% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 99.24% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.19% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.80% 98.33%
CHEMBL237 P41145 Kappa opioid receptor 96.10% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.97% 100.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.80% 92.12%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.42% 92.86%
CHEMBL268 P43235 Cathepsin K 95.16% 96.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.93% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.91% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.84% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.71% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.64% 97.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.81% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.63% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 93.61% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.50% 95.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.22% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.18% 95.89%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 92.84% 97.79%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.27% 94.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.19% 93.56%
CHEMBL4123 P30989 Neurotensin receptor 1 91.44% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.37% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.71% 94.66%
CHEMBL240 Q12809 HERG 90.55% 89.76%
CHEMBL221 P23219 Cyclooxygenase-1 90.42% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.24% 94.45%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.21% 98.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.18% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.97% 97.29%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.61% 82.38%
CHEMBL236 P41143 Delta opioid receptor 87.82% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.14% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.05% 95.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.36% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.28% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.23% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.18% 96.90%
CHEMBL1255126 O15151 Protein Mdm4 84.85% 90.20%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 84.58% 92.86%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.81% 97.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.48% 100.00%
CHEMBL283 P08254 Matrix metalloproteinase 3 82.42% 97.29%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.85% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 81.55% 95.38%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.92% 95.52%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.90% 95.50%

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 146683784
LOTUS LTS0233327
wikiData Q104246148