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Korormicin H

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 8c8277e7-7c96-454b-9840-da258f8f21b9
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)-9-chloro-N-[(5S)-5-ethyl-5-methyl-2-oxofuran-3-yl]-3,10-dihydroxyoctadeca-4,6-dienamide
SMILES (Canonical) CCCCCCCCC(C(CC=CC=CC(CC(=O)NC1=CC(OC1=O)(C)CC)O)Cl)O
SMILES (Isomeric) CCCCCCCCC(C(C/C=C/C=C\[C@@H](CC(=O)NC1=C[C@](OC1=O)(C)CC)O)Cl)O
InChI InChI=1S/C25H40ClNO5/c1-4-6-7-8-9-13-16-22(29)20(26)15-12-10-11-14-19(28)17-23(30)27-21-18-25(3,5-2)32-24(21)31/h10-12,14,18-20,22,28-29H,4-9,13,15-17H2,1-3H3,(H,27,30)/b12-10+,14-11-/t19-,20?,22?,25-/m0/s1
InChI Key HRCLCHPDQRHDBL-ZUUYMSJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40ClNO5
Molecular Weight 470.00 g/mol
Exact Mass 469.2595011 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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(3R)-9-Chloro-N-((5S)-5-ethyl-5-methyl-2-oxo-2,5-dihydrofuran-3-yl)-3,10-dihydroxyoctadeca-4,6-dienimidate
(3R)-9-Chloro-N-[(5S)-5-ethyl-5-methyl-2-oxo-2,5-dihydrofuran-3-yl]-3,10-dihydroxyoctadeca-4,6-dienimidate
(3R,4Z,6E)-9-chloro-N-((5S)-5-ethyl-5-methyl-2-oxofuran-3-yl)-3,10-dihydroxyoctadeca-4,6-dienamide
(3R,4Z,6E)-9-chloro-N-[(5S)-5-ethyl-5-methyl-2-oxofuran-3-yl]-3,10-dihydroxyoctadeca-4,6-dienamide
RefChem:151426
CHEBI:223619
(3R,4Z,6E)-9-chloro-N-[(5S)-5-ethyl-5-methyl-2-oxouran-3-yl]-3,10-dihydroxyoctadeca-4,6-dienamide

2D Structure

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2D Structure of Korormicin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9212 92.12%
Caco-2 - 0.7945 79.45%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6954 69.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8067 80.67%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior + 0.8491 84.91%
P-glycoprotein inhibitior + 0.6171 61.71%
P-glycoprotein substrate - 0.5601 56.01%
CYP3A4 substrate + 0.6694 66.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.7504 75.04%
CYP2C9 inhibition - 0.7338 73.38%
CYP2C19 inhibition - 0.7057 70.57%
CYP2D6 inhibition - 0.8919 89.19%
CYP1A2 inhibition - 0.7947 79.47%
CYP2C8 inhibition + 0.4751 47.51%
CYP inhibitory promiscuity - 0.5308 53.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7944 79.44%
Carcinogenicity (trinary) Non-required 0.5126 51.26%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9583 95.83%
Skin irritation - 0.7309 73.09%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7632 76.32%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.8280 82.80%
Acute Oral Toxicity (c) III 0.5551 55.51%
Estrogen receptor binding + 0.6478 64.78%
Androgen receptor binding + 0.6703 67.03%
Thyroid receptor binding - 0.5636 56.36%
Glucocorticoid receptor binding - 0.4932 49.32%
Aromatase binding - 0.6041 60.41%
PPAR gamma + 0.5680 56.80%
Honey bee toxicity - 0.8904 89.04%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7449 74.49%
Fish aquatic toxicity + 0.9663 96.63%

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
CHEMBL240 Q12809 HERG 98.65% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.61% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.80% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 95.80% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.21% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 93.44% 98.03%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.11% 85.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.30% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.56% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.15% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.01% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.61% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.35% 97.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.98% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.78% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.77% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.16% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.14% 97.25%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.89% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.76% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.36% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.06% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.75% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.57% 97.21%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.52% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.24% 96.00%

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 139587730
LOTUS LTS0054614
wikiData Q77572840