ID: ALA2227773

Max Phase: Preclinical

Molecular Formula: C19H18O8

Molecular Weight: 374.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O

Standard InChI:  InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)

Standard InChI Key:  DUIBXZLCROUOFD-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: 374.35

Molecular Weight (Monoisotopic): 374.1002

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 130.36

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.84

CX Basic pKa:

CX LogP: 5.73

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 0.95

References

1. Goel M, Dureja P, Rani A, Uniyal PL, Laatsch H..  (2011)  Isolation, characterization and antifungal activity of major constituents of the Himalayan lichen Parmelia reticulata Tayl.,  59  (6): [PMID:21351753] [10.1021/jf1049613]

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(1):

• Scientific Literature