ID: ALA2288014

Max Phase: Preclinical

Molecular Formula: C14H20O6

Molecular Weight: 284.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H](Cc1oc(=O)cc(OC)c1CO)OC(C)=O

Standard InChI:  InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3/t10-/m0/s1

Standard InChI Key:  WIHKAOUSEUGLJZ-JTQLQIEISA-N

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

Properties

Molecular Weight: 284.31

Molecular Weight (Monoisotopic): 284.1260

AlogP: 1.42

#Rotatable Bonds: 7

Polar Surface Area: 85.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.46

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: 1.55

References

1. Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K..  (2012)  Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.,  83  (3): [PMID:22233864] [10.1016/j.fitote.2011.12.017]

Source

Source(1):

• Scientific Literature