Alternethanoxin A

ID: ALA2251689

Chembl Id: CHEMBL2251689

PubChem CID: 44226794

Max Phase: Preclinical

Molecular Formula: C16H14O6

Molecular Weight: 302.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1[C@H](O)Oc1c(O)cc(C(C)=O)c(O)c1-2

Standard InChI:  InChI=1S/C16H14O6/c1-7(17)9-6-10(18)15-13(14(9)19)8-4-3-5-11(21-2)12(8)16(20)22-15/h3-6,16,18-20H,1-2H3/t16-/m1/s1

Standard InChI Key:  VCSBQDYZRLMMNP-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA2251689

   ALTERNETHANOXIN A

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 302.28

Molecular Weight (Monoisotopic): 302.0790

AlogP: 2.36

#Rotatable Bonds: 2

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 2.29

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: 1.16

References

1. Evidente A, Punzo B, Andolfi A, Berestetskiy A, Motta A..  (2009)  Alternethanoxins A and B, polycyclic ethanones produced by Alternaria sonchi , potential mycoherbicides for Sonchus arvensis biocontrol.,  57  (15): [PMID:19594161] [10.1021/jf9014944]

Source

Source(1):

• Scientific Literature