ID: ALA4166106

Max Phase: Preclinical

Molecular Formula: C12H14O6

Molecular Weight: 254.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(O)cc(O)c2c1[C@H](C)[C@](O)(CO)OC2=O

Standard InChI:  InChI=1S/C12H14O6/c1-5-7(14)3-8(15)10-9(5)6(2)12(17,4-13)18-11(10)16/h3,6,13-15,17H,4H2,1-2H3/t6-,12-/m0/s1

Standard InChI Key:  AEEFUJJCLNUIMG-QTTZVWFDSA-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: 254.24

Molecular Weight (Monoisotopic): 254.0790

AlogP: 0.36

#Rotatable Bonds: 1

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 1.80

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.54

Np Likeness Score: 1.95

References

1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P..  (2018)  Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus.,  81  (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816]

Source

Source(1):

• Scientific Literature