ID: ALA2288016

Max Phase: Preclinical

Molecular Formula: C12H14O5

Molecular Weight: 238.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(=O)oc2c1CO[C@@H](CC(C)=O)C2

Standard InChI:  InChI=1S/C12H14O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1

Standard InChI Key:  GUGDAUYYWAEZBO-QMMMGPOBSA-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: 238.24

Molecular Weight (Monoisotopic): 238.0841

AlogP: 1.07

#Rotatable Bonds: 3

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.10

CX LogD: -0.10

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 1.26

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