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Cephamycin 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 5c2e69a0-b40d-4ddb-bb2f-db75e9581f4c
Taxonomy Organoheterocyclic compounds > Lactams > Beta lactams > Cephalosporins > Cephalosporin 3-esters
IUPAC Name (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)/b17-10-/t16-,24-,25+/m1/s1
InChI Key AGMXVTRKEHGDRH-MYWSHXOVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H29N3O14S2
Molecular Weight 659.60 g/mol
Exact Mass 659.10909495 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -0.31
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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34279-78-2
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(5-amino-5-carboxyvaleramido)-3-(hydroxymethyl)-7-methoxy-8-oxo-, p-hydroxy-alpha-methoxycinnamate (ester) hydrogen sulfate (ester), D-
SCHEMBL585134

2D Structure

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2D Structure of Cephamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7056 70.56%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.3429 34.29%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8317 83.17%
BSEP inhibitior + 0.7779 77.79%
P-glycoprotein inhibitior + 0.7380 73.80%
P-glycoprotein substrate + 0.6476 64.76%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.8878 88.78%
CYP2C9 inhibition - 0.7060 70.60%
CYP2C19 inhibition - 0.6873 68.73%
CYP2D6 inhibition - 0.8679 86.79%
CYP1A2 inhibition - 0.7285 72.85%
CYP2C8 inhibition + 0.6861 68.61%
CYP inhibitory promiscuity - 0.8280 82.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5553 55.53%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.7571 75.71%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6170 61.70%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5521 55.21%
skin sensitisation - 0.8264 82.64%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.8479 84.79%
Acute Oral Toxicity (c) III 0.5571 55.71%
Estrogen receptor binding + 0.7540 75.40%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding - 0.4888 48.88%
Glucocorticoid receptor binding + 0.7247 72.47%
Aromatase binding + 0.6343 63.43%
PPAR gamma + 0.7080 70.80%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8439 84.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.58% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.97% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.77% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.63% 93.00%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.42% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.60% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 88.48% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.00% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.65% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.56% 91.07%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.80% 96.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.25% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.77% 94.33%
CHEMBL3891 P07384 Calpain 1 81.92% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.37% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.17% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.89% 92.32%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.83% 90.24%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.78% 94.97%
CHEMBL2514 O95665 Neurotensin receptor 2 80.42% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.06% 95.89%

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 20054862
LOTUS LTS0094490
wikiData Q104911897