Alternethanoxin B

ID: ALA2251688

Chembl Id: CHEMBL2251688

PubChem CID: 44226795

Max Phase: Preclinical

Molecular Formula: C16H12O6

Molecular Weight: 300.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2oc3c(C(C)=O)cc(O)c4c3c2c1[C@@H](O)O4

Standard InChI:  InChI=1S/C16H12O6/c1-6(17)7-5-8(18)15-13-11-10(21-14(7)13)4-3-9(20-2)12(11)16(19)22-15/h3-5,16,18-19H,1-2H3/t16-/m0/s1

Standard InChI Key:  AFMVEENECPXHPP-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA2251688

   ALTERNETHANOXIN B

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: 300.27

Molecular Weight (Monoisotopic): 300.0634

AlogP: 2.89

#Rotatable Bonds: 2

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 1.48

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: 1.32

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