Efrotomycin A2

ID: ALA5218963

Chembl Id: CHEMBL5218963

PubChem CID: 168299394

Max Phase: Preclinical

Molecular Formula: C58H86N2O19

Molecular Weight: 1115.32

Names and Identifiers

Canonical SMILES:  C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)/C=C/C=C/C=C/C=C(\C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](OC)[C@@H]2O)C1(C)C

Standard InChI:  InChI=1S/C58H86N2O19/c1-14-16-20-28-40-57(8,9)52(78-55-46(67)49(73-12)48(36(7)76-55)77-56-50(74-13)45(66)44(65)35(6)75-56)51(68)58(71,79-40)37(15-2)53(69)59-30-24-23-26-33(4)47(72-11)34(5)43(64)39(62)27-22-19-17-18-21-25-32(3)42(63)41-38(61)29-31-60(10)54(41)70/h14,16-29,31,34-37,39-40,43-52,55-56,61-62,64-68,71H,15,30H2,1-13H3,(H,59,69)/b16-14-,19-17+,21-18+,24-23+,27-22+,28-20+,32-25+,33-26+/t34-,35-,36-,37+,39-,40-,43-,44-,45+,46-,47+,48-,49+,50+,51+,52-,55+,56-,58+/m0/s1

Standard InChI Key:  JODPKUVYSHTNRA-AZLCKZCASA-N

Alternative Forms

1. Parent:

   

   ALA5218963

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1115.32

Molecular Weight (Monoisotopic): 1114.5825

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References

1. Fang C, Zhang Q, Zhang W, Zhang C, Zhu Y..  (2022)  Discovery of Efrotomycin Congeners and Heterologous Expression-Based Insights into the Self-Resistance Mechanism.,  85  (12.0): [PMID:36445346] [10.1021/acs.jnatprod.2c00986]

Source

Source(1):

• Scientific Literature