ID: ALA2251287

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1OC(=O)/C=C\[C@@H](O)/C=C/[C@@H]2O[C@H]12

Standard InChI:  InChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7-,8-,10+/m0/s1

Standard InChI Key:  LTZSTGONUVZIKC-KAYOFAASSA-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: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 0.17

#Rotatable Bonds: 0

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: 3.38

References

1. Evidente A, Cimmino A, Berestetskiy A, Andolfi A, Motta A..  (2008)  Stagonolides G-I and modiolide A, nonenolides produced by Stagonospora cirsii, a potential mycoherbicide for Cirsium arvense.,  71  (11): [PMID:18959441] [10.1021/np800415w]

Source

Source(1):

• Scientific Literature