ID: ALA2288015

Max Phase: Preclinical

Molecular Formula: C11H14O4

Molecular Weight: 210.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1Cc2oc(=O)cc(OC)c2CO1

Standard InChI:  InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1

Standard InChI Key:  GBPMVIAHTDJTEZ-ZETCQYMHSA-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: 210.23

Molecular Weight (Monoisotopic): 210.0892

AlogP: 1.50

#Rotatable Bonds: 2

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: 1.00

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