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Carpetimycin 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 9ef60fd9-4067-403b-9e4f-36a9a86cc972
Taxonomy Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins
IUPAC Name (5R,6R)-3-[(R)-2-acetamidoethylsulfinyl]-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES (Canonical) CC(=O)NCCS(=O)C1=C(N2C(C1)C(C2=O)C(C)(C)O)C(=O)O
SMILES (Isomeric) CC(=O)NCC[S@@](=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)O)C(=O)O
InChI InChI=1S/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,23-/m1/s1
InChI Key SZSFOKCNKPUNLN-XJBZETAWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H20N2O6S
Molecular Weight 344.39 g/mol
Exact Mass 344.10420754 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -0.83
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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5459S1IM2M
ANTIBIOTIC KA-6643I
Q27261168
1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((R)-(2-(ACETYLAMINO)ETHYL)SULFINYL)-6-(1-HYDROXY-1-METHYLETHYL)-7-OXO-, (5R,6R)-

2D Structure

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2D Structure of Carpetimycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7680 76.80%
Caco-2 - 0.6819 68.19%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4494 44.94%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.9083 90.83%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6662 66.62%
P-glycoprotein inhibitior - 0.9089 90.89%
P-glycoprotein substrate + 0.6930 69.30%
CYP3A4 substrate + 0.5267 52.67%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.8653 86.53%
CYP2C9 inhibition - 0.7701 77.01%
CYP2C19 inhibition - 0.7285 72.85%
CYP2D6 inhibition - 0.8759 87.59%
CYP1A2 inhibition - 0.7923 79.23%
CYP2C8 inhibition - 0.8816 88.16%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6604 66.04%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9792 97.92%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.9069 90.69%
Ames mutagenesis - 0.5508 55.08%
Human Ether-a-go-go-Related Gene inhibition - 0.5936 59.36%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6728 67.28%
skin sensitisation - 0.8232 82.32%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5870 58.70%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding - 0.5962 59.62%
Androgen receptor binding - 0.5723 57.23%
Thyroid receptor binding - 0.5221 52.21%
Glucocorticoid receptor binding - 0.5142 51.42%
Aromatase binding - 0.7584 75.84%
PPAR gamma + 0.6332 63.32%
Honey bee toxicity - 0.9362 93.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8921 89.21%

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
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.39% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.53% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.57% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.53% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.16% 97.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.90% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.32% 99.23%

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 54333105
LOTUS LTS0123848
wikiData Q27261168