ID: ALA472221

Max Phase: Preclinical

Molecular Formula: C16H12O5

Molecular Weight: 284.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)c1c(O)cc(C)cc1C2=O

Standard InChI:  InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)10-5-8(21-2)6-12(18)14(10)15(9)19/h3-6,17-18H,1-2H3

Standard InChI Key:  LLZYZGMVXFGQAY-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: 284.27

Molecular Weight (Monoisotopic): 284.0685

AlogP: 2.19

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.91

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 0.81

References

1. Diaz F, Chai HB, Mi Q, Su BN, Vigo JS, Graham JG, Cabieses F, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD..  (2004)  Anthrone and oxanthrone C-glycosides from Picramnia latifolia collected in Peru.,  67  (3): [PMID:15043409] [10.1021/np030479j]

Source

Source(1):

• Scientific Literature