Glyclauxin E

ID: ALA5286827

Max Phase: Preclinical

Molecular Formula: C36H31NO14

Molecular Weight: 701.64

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@H]1OC[C@H](n2cc3c4c(c(C)cc(O)c4c2=O)C2=C(C3=O)[C@]34COC(=O)c5c(O)cc(C)c(c53)C(=O)[C@H]2[C@@H]4OC(C)=O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C36H31NO14/c1-11-5-17(40)23-22-15(7-37(34(23)46)16-8-49-19(9-48-13(3)38)31(44)30(16)43)29(42)28-25(20(11)22)26-32(45)21-12(2)6-18(41)24-27(21)36(28,10-50-35(24)47)33(26)51-14(4)39/h5-7,16,19,26,30-31,33,40-41,43-44H,8-10H2,1-4H3/t16-,19+,26-,30+,31+,33-,36-/m0/s1

Standard InChI Key:  ZYWSOHBAFJAWEI-OYOYTDMMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286827

   ---

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: 701.64

Molecular Weight (Monoisotopic): 701.1745

AlogP: 1.07

#Rotatable Bonds: 4

Polar Surface Area: 225.19

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.35

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.22

Np Likeness Score: 1.39

References

1. Samarasekera K, Hussein WM, Wu T, Salim AA, Capon RJ..  (2023)  Glyclauxins A-E: Dimeric Oxaphenalenone Aminoglycosides from an Australian Wasp Nest-Derived Fungus Talaromyces sp. CMB-MW102.,  86  (3): [PMID:36800268] [10.1021/acs.jnatprod.2c01069]

Source

Source(1):

• Scientific Literature