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Korormicin G

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 eb2ee462-d25f-4db9-b080-6977802c03a6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (3R,4Z,6E)-N-[(3S,5S)-5-ethyl-5-methyl-2-oxooxolan-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide
SMILES (Canonical) CCCCCCCCC1C(O1)CC=CC=CC(CC(=O)NC2CC(OC2=O)(C)CC)O
SMILES (Isomeric) CCCCCCCC[C@@H]1[C@@H](O1)C/C=C/C=C\[C@@H](CC(=O)N[C@H]2C[C@](OC2=O)(C)CC)O
InChI InChI=1S/C25H41NO5/c1-4-6-7-8-9-12-15-21-22(30-21)16-13-10-11-14-19(27)17-23(28)26-20-18-25(3,5-2)31-24(20)29/h10-11,13-14,19-22,27H,4-9,12,15-18H2,1-3H3,(H,26,28)/b13-10+,14-11-/t19-,20-,21+,22-,25-/m0/s1
InChI Key XBYCOGZPIJDSKX-SLMYXURLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41NO5
Molecular Weight 435.60 g/mol
Exact Mass 435.29847341 g/mol
Topological Polar Surface Area (TPSA) 88.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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(3R,4Z,6E)-N-[(3S,5S)-5-ethyl-5-methyl-2-oxooxolan-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide
(3R,4Z,6E)-N-((3S,5S)-5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxy-8-((2S,3R)-3-octyloxiran-2-yl)octa-4,6-dienamide
RefChem:151425
CHEBI:201843

2D Structure

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2D Structure of Korormicin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7352 73.52%
Caco-2 - 0.7473 74.73%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5959 59.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.8559 85.59%
P-glycoprotein inhibitior + 0.5954 59.54%
P-glycoprotein substrate - 0.5330 53.30%
CYP3A4 substrate + 0.6545 65.45%
CYP2C9 substrate - 0.8165 81.65%
CYP2D6 substrate - 0.8567 85.67%
CYP3A4 inhibition - 0.5104 51.04%
CYP2C9 inhibition - 0.7967 79.67%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.8439 84.39%
CYP2C8 inhibition - 0.6302 63.02%
CYP inhibitory promiscuity - 0.7677 76.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8180 81.80%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8297 82.97%
Acute Oral Toxicity (c) III 0.5351 53.51%
Estrogen receptor binding + 0.6349 63.49%
Androgen receptor binding + 0.6744 67.44%
Thyroid receptor binding - 0.7046 70.46%
Glucocorticoid receptor binding - 0.4876 48.76%
Aromatase binding - 0.6286 62.86%
PPAR gamma - 0.6039 60.39%
Honey bee toxicity - 0.9046 90.46%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6917 69.17%
Fish aquatic toxicity + 0.8854 88.54%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 98.15% 89.63%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.84% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.27% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.88% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.34% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 91.25% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.64% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.36% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.54% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.48% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.69% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.87% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.45% 89.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.69% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.60% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.25% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.00% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.76% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.67% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 83.54% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.98% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.56% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.37% 95.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.92% 96.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.90% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.55% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 80.05% 97.79%

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 139584371
LOTUS LTS0163734
wikiData Q77310937