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Octacosamicin A

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 a7de16ee-ba41-4afb-9a7b-7c0fb112f4c3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52N4O9/c32-31(33)35(44)20-16-12-8-4-7-10-14-18-24(36)17-13-9-5-2-1-3-6-11-15-19-25(37)21-26(38)22-27(39)29(42)30(43)34-23-28(40)41/h1-3,5,7,10,14,18,25-27,29,37-39,42,44H,4,6,8-9,11-13,15-17,19-23H2,(H3,32,33)(H,34,43)(H,40,41)/b3-1+,5-2+,10-7+,18-14+
InChI Key JHJDTYDBQYAKEF-NMPSDRPFSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52N4O9
Molecular Weight 624.80 g/mol
Exact Mass 624.37342925 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 26

Synonyms

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122005-25-8
Antibiotic MG 398HF9A
2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid
Glycine, N-(28-((aminoiminomethyl)hydroxyamino)-2,3,5,7-tetrahydroxy-1,19-dioxo-12,14,20,22-octacosatetraenyl)-

2D Structure

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2D Structure of Octacosamicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7775 77.75%
Caco-2 - 0.8750 87.50%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7403 74.03%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6838 68.38%
BSEP inhibitior + 0.8895 88.95%
P-glycoprotein inhibitior + 0.6800 68.00%
P-glycoprotein substrate + 0.6401 64.01%
CYP3A4 substrate + 0.6454 64.54%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.7996 79.96%
CYP2C9 inhibition - 0.8280 82.80%
CYP2C19 inhibition - 0.7799 77.99%
CYP2D6 inhibition - 0.8919 89.19%
CYP1A2 inhibition - 0.8236 82.36%
CYP2C8 inhibition - 0.6632 66.32%
CYP inhibitory promiscuity - 0.9760 97.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.4621 46.21%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9253 92.53%
Skin irritation - 0.7378 73.78%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4792 47.92%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5480 54.80%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9216 92.16%
Acute Oral Toxicity (c) III 0.5600 56.00%
Estrogen receptor binding + 0.7366 73.66%
Androgen receptor binding - 0.5567 55.67%
Thyroid receptor binding - 0.5182 51.82%
Glucocorticoid receptor binding + 0.6118 61.18%
Aromatase binding + 0.5669 56.69%
PPAR gamma + 0.5753 57.53%
Honey bee toxicity - 0.8365 83.65%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.7430 74.30%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.99% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 97.68% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.17% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.08% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.85% 97.29%
CHEMBL2514 O95665 Neurotensin receptor 2 90.84% 100.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 90.43% 97.34%
CHEMBL230 P35354 Cyclooxygenase-2 90.11% 89.63%
CHEMBL1255126 O15151 Protein Mdm4 89.80% 90.20%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.50% 96.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.85% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.60% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.98% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.93% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.47% 96.47%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.65% 96.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.77% 96.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.13% 90.71%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 82.76% 95.20%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.96% 92.32%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.59% 85.31%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.50% 95.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.08% 93.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.04% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.93% 95.71%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 80.84% 82.05%
CHEMBL1781 P11387 DNA topoisomerase I 80.39% 97.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 93.56%

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 6444219
LOTUS LTS0137815
wikiData Q105128003