ID: ALA456291

Max Phase: Preclinical

Molecular Formula: C16H20O7

Molecular Weight: 324.33

Molecule Type: Small molecule

Representations

Synonyms (1): Hydroxycornexistin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC[C@H]1C2=C(C/C(=C/CO)[C@@H](O)CC(=O)[C@H]1O)C(=O)OC2=O

Standard InChI:  InChI=1S/C16H20O7/c1-2-3-9-13-10(15(21)23-16(13)22)6-8(4-5-17)11(18)7-12(19)14(9)20/h4,9,11,14,17-18,20H,2-3,5-7H2,1H3/b8-4-/t9-,11-,14-/m0/s1

Standard InChI Key:  FMHLIRLQGDVDNM-GAOFOFDZSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 324.33

Molecular Weight (Monoisotopic): 324.1209

AlogP: -0.21

#Rotatable Bonds: 3

Polar Surface Area: 121.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.05

CX Basic pKa:

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.37

Np Likeness Score: 2.69

References

1. Fields SC, Mireles-Lo L, Gerwick BC.  (1996)  Hydroxycornexistin: A New Phytotoxin from Paecilomyces variotii ,  59  (7): [10.1021/np960205e]

Source

Source(1):

• Scientific Literature