PlantaeDB Logo
Login Sign-up

Microginin KR604

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 5fd29eb5-ae0c-461c-8106-0fe7075cdc19
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
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)O)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)O)O)NC
InChI InChI=1S/C32H52N4O7/c1-6-7-8-9-10-12-24(33-4)28(38)29(39)34-25(20-22-14-16-23(37)17-15-22)30(40)35(5)27(19-21(2)3)31(41)36-18-11-13-26(36)32(42)43/h14-17,21,24-28,33,37-38H,6-13,18-20H2,1-5H3,(H,34,39)(H,42,43)/t24-,25+,26-,27-,28-/m0/s1
InChI Key GPDYVBKEQKRQEM-IXSXPGEMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H52N4O7
Molecular Weight 604.80 g/mol
Exact Mass 604.38360001 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

Top
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-((2S)-2-(((2R)-2-(((2S,3S)-2-hydroxy-3-(methylamino)decanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)-methylamino)-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
(2S)-1-((2S)-2-((2R)-2-(((2S,3S)-1,2-dihydroxy-3-(methylamino)decylidene)amino)-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxylate
(2S)-1-[(2S)-2-[(2R)-2-{[(2S,3S)-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido]-4-methylpentanoyl]pyrrolidine-2-carboxylate
RefChem:158651
CHEBI:213856
DTXSID101334990
N-[(2S,3S)-2-Hydroxy-3-(methylamino)decanoyl]-D-tyrosyl-N-methyl-L-leucyl-L-proline

2D Structure

Top
2D Structure of Microginin KR604

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5224 52.24%
Caco-2 - 0.8335 83.35%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6564 65.64%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9069 90.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8222 82.22%
P-glycoprotein inhibitior + 0.7179 71.79%
P-glycoprotein substrate + 0.8594 85.94%
CYP3A4 substrate + 0.7127 71.27%
CYP2C9 substrate - 0.6006 60.06%
CYP2D6 substrate - 0.7435 74.35%
CYP3A4 inhibition - 0.7010 70.10%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.8883 88.83%
CYP1A2 inhibition - 0.9106 91.06%
CYP2C8 inhibition + 0.5158 51.58%
CYP inhibitory promiscuity - 0.9074 90.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6981 69.81%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9393 93.93%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.8637 86.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5476 54.76%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6159 61.59%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7404 74.04%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.7305 73.05%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding - 0.5106 51.06%
Glucocorticoid receptor binding + 0.6308 63.08%
Aromatase binding + 0.5632 56.32%
PPAR gamma + 0.5991 59.91%
Honey bee toxicity - 0.8573 85.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5699 56.99%
Fish aquatic toxicity + 0.9591 95.91%

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 99.97% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.53% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 98.59% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.49% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 97.17% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.97% 91.81%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.99% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.98% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.57% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 95.46% 90.17%
CHEMBL268 P43235 Cathepsin K 95.31% 96.85%
CHEMBL237 P41145 Kappa opioid receptor 95.08% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.98% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.45% 92.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.58% 97.64%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 93.31% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.92% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.91% 100.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 91.72% 92.12%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.22% 98.24%
CHEMBL340 P08684 Cytochrome P450 3A4 91.15% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.01% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.50% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.69% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.16% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.62% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.66% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.89% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.48% 94.66%
CHEMBL1255126 O15151 Protein Mdm4 85.29% 90.20%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.19% 96.37%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.65% 95.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.79% 96.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.51% 97.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.23% 93.10%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.75% 100.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.54% 95.52%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.49% 94.50%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.40% 91.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.23% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.17% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.10% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.98% 94.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.92% 92.08%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.88% 97.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.65% 95.34%
CHEMBL4123 P30989 Neurotensin receptor 1 80.57% 96.67%

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 146683792
LOTUS LTS0243805
wikiData Q105014787