Efrotomycin A3

ID: ALA5219386

Chembl Id: CHEMBL5219386

PubChem CID: 168299811

Max Phase: Preclinical

Molecular Formula: C58H86N2O20

Molecular Weight: 1131.32

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]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@H]2O)[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/C58H86N2O20/c1-14-16-18-26-38-57(8,9)52(79-55-45(67)49(73-12)48(34(7)76-55)78-56-50(74-13)43(65)41(63)33(6)75-56)51(68)58(71,80-38)35(15-2)53(69)59-28-22-21-24-31(4)46(72-11)32(5)47-44(66)42(64)37(77-47)25-20-17-19-23-30(3)40(62)39-36(61)27-29-60(10)54(39)70/h14,16-27,29,32-35,37-38,41-52,55-56,61,63-68,71H,15,28H2,1-13H3,(H,59,69)/b16-14-,19-17+,22-21+,25-20+,26-18+,30-23+,31-24+/t32-,33-,34-,35-,37+,38-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,55+,56-,58+/m0/s1

Standard InChI Key:  FFFPWBBCXZYANT-LCWDIGFQSA-N

Alternative Forms

1. Parent:

   

   ALA5219386

   ---

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: 1131.32

Molecular Weight (Monoisotopic): 1130.5774

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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