ID: ALA2288013

Max Phase: Preclinical

Molecular Formula: C12H18O4

Molecular Weight: 226.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1oc(=O)cc(OC)c1CO

Standard InChI:  InChI=1S/C12H18O4/c1-3-4-5-6-10-9(8-13)11(15-2)7-12(14)16-10/h7,13H,3-6,8H2,1-2H3

Standard InChI Key:  MHWLDZQZIGJTLJ-UHFFFAOYSA-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: 226.27

Molecular Weight (Monoisotopic): 226.1205

AlogP: 1.87

#Rotatable Bonds: 6

Polar Surface Area: 59.67

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: 1.48

CX LogD: 1.48

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: 1.07

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]

2. El-Elimat T, Raja HA, Day CS, McFeeters H, McFeeters RL, Oberlies NH..  (2017)  α-Pyrone derivatives, tetra/hexahydroxanthones, and cyclodepsipeptides from two freshwater fungi.,  25  (2): [PMID:27964996] [10.1016/j.bmc.2016.11.059]

Source

Source(1):

• Scientific Literature