ERYTHROMYCIN ESTOLATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1967)
Entry Type: Small molecule
Molecule Category: Salt
UNII: XRJ2P631HP
Parent Compound: ERYTHROMYCIN

Structure
InChI Key AWMFUEJKWXESNL-JZBHMOKNSA-N
Smile CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H97NO18S
Molecular Weight 1056.4
AlogP 2.75
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 199.98
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 55.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial 70S ribosome inhibitor PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 3090 - 2350 7
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 4100-13000 - - -

Related Entries

Scaffolds

Parent
Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
16.76
Gastrointestinal disorders
11.89
Nervous system disorders
8.65
Investigations
8.11
Skin and subcutaneous tissue disorders
7.57
Cardiac disorders
7.03
Respiratory, thoracic and mediastinal disorders
6.49
Immune system disorders
5.41
Psychiatric disorders
4.86
Blood and lymphatic system disorders
4.32
Injury, poisoning and procedural complications
3.24
Metabolism and nutrition disorders
3.24
Vascular disorders
3.24
Infections and infestations
2.7
Renal and urinary disorders
2.7
Musculoskeletal and connective tissue disorders
2.16

Cross References

Resources Reference
ChEBI 4846
ChEMBL CHEMBL2218877
EPA CompTox DTXSID1037224
FDA SRS XRJ2P631HP
KEGG C08031
PubChem 441371
SureChEMBL SCHEMBL3331
ZINC ZINC87496183
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