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cephamycin C

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 aa79f325-1282-442c-8a9d-a00db1957c35
Taxonomy Organoheterocyclic compounds > Lactams > Beta lactams > Cephalosporins > Cephalosporin 3-carbamates
IUPAC Name 7-[(5-amino-5-carboxypentanoyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES (Canonical) COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N
SMILES (Isomeric) COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N
InChI InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)
InChI Key LXWBXEWUSAABOA-UHFFFAOYSA-N
Popularity 73 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22N4O9S
Molecular Weight 446.40 g/mol
Exact Mass 446.11074947 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -1.62
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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38429-35-5
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-7-methoxy-8-oxo-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[(5-amino-5-carboxy-1-oxopentyl)amino]-7-methoxy-8-oxo-
DTXSID301100850
NSC179170
AKOS040748105
NSC-179170
7-[(5-Amino-5-carboxypentanoyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2D Structure

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2D Structure of cephamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6874 68.74%
Caco-2 - 0.8993 89.93%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5339 53.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9507 95.07%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9178 91.78%
P-glycoprotein inhibitior - 0.6297 62.97%
P-glycoprotein substrate + 0.5453 54.53%
CYP3A4 substrate + 0.6429 64.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.9123 91.23%
CYP2C9 inhibition - 0.8003 80.03%
CYP2C19 inhibition - 0.7738 77.38%
CYP2D6 inhibition - 0.8858 88.58%
CYP1A2 inhibition - 0.7684 76.84%
CYP2C8 inhibition - 0.6082 60.82%
CYP inhibitory promiscuity - 0.9263 92.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4825 48.25%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9633 96.33%
Skin irritation - 0.7549 75.49%
Skin corrosion - 0.9155 91.55%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7320 73.20%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5762 57.62%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.7111 71.11%
Acute Oral Toxicity (c) III 0.4420 44.20%
Estrogen receptor binding + 0.5862 58.62%
Androgen receptor binding + 0.5709 57.09%
Thyroid receptor binding - 0.5517 55.17%
Glucocorticoid receptor binding - 0.4782 47.82%
Aromatase binding - 0.5355 53.55%
PPAR gamma - 0.5603 56.03%
Honey bee toxicity - 0.8399 83.99%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.6162 61.62%

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 99.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.32% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.04% 93.00%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.17% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.66% 91.19%
CHEMBL236 P41143 Delta opioid receptor 90.26% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.12% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.62% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.06% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.33% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.15% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.49% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.14% 94.00%
CHEMBL233 P35372 Mu opioid receptor 84.97% 97.93%
CHEMBL3891 P07384 Calpain 1 84.93% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.01% 94.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.00% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 83.12% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.61% 91.07%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.03% 97.29%
CHEMBL299 P17252 Protein kinase C alpha 80.00% 98.03%

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 123731
LOTUS LTS0171182
wikiData Q105159121