Beauvericin J

ID: ALA4637482

Chembl Id: CHEMBL4637482

PubChem CID: 156012559

Max Phase: Preclinical

Molecular Formula: C45H57N3O10

Molecular Weight: 799.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1OC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O

Standard InChI:  InChI=1S/C45H57N3O10/c1-27(2)37-40(50)46(7)35(25-31-18-14-11-15-19-31)44(54)57-39(29(5)6)42(52)48(9)36(26-32-20-22-33(49)23-21-32)45(55)58-38(28(3)4)41(51)47(8)34(43(53)56-37)24-30-16-12-10-13-17-30/h10-23,27-29,34-39,49H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m1/s1

Standard InChI Key:  KDXYYRZHRDVSQM-WXWJZEDASA-N

Alternative Forms

1. Parent:

   

   ALA4637482

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 799.96

Molecular Weight (Monoisotopic): 799.4044

AlogP: 4.62

#Rotatable Bonds: 9

Polar Surface Area: 160.06

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 6.97

CX LogD: 6.96

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.24

Np Likeness Score: 0.49

References

1. van Stuijvenberg J, Proksch P, Fritz G..  (2020)  Targeting the DNA damage response (DDR) by natural compounds.,  28  (4): [PMID:31980363] [10.1016/j.bmc.2019.115279]

Source

Source(1):

• Scientific Literature