ID: ALA3361251

Max Phase: Preclinical

Molecular Formula: C22H20O8

Molecular Weight: 412.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H20O8/c1-12(23)30-21(14-3-5-17-19(8-14)29-11-27-17)20-15(9-25-22(20)24)6-13-2-4-16-18(7-13)28-10-26-16/h2-5,7-8,15,20-21H,6,9-11H2,1H3/t15-,20-,21+/m0/s1

Standard InChI Key:  DZEVWDCBSHRAMT-ONGXBYRLSA-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: 412.39

Molecular Weight (Monoisotopic): 412.1158

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: 1.08

References

1. Hajdu Z, Haskó J, Krizbai IA, Wilhelm I, Jedlinszki N, Fazakas C, Molnár J, Forgo P, Hohmann J, Csupor D..  (2014)  Evaluation of lignans from Heliopsis helianthoides var. scabra for their potential antimetastatic effects in the brain.,  77  (12): [PMID:25479041] [10.1021/np500508y]

Source

Source(1):

• Scientific Literature