ID: ALA1761714

Max Phase: Preclinical

Molecular Formula: C22H28O9

Molecular Weight: 436.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1O

Standard InChI:  InChI=1S/C22H28O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h5-6,8-11,19-20,23-26H,7,12H2,1-4H3/b6-5+/t19-,20+/m1/s1

Standard InChI Key:  KGKBPBGUUPLXPV-KPDZFXRVSA-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: 436.46

Molecular Weight (Monoisotopic): 436.1733

AlogP: 1.91

#Rotatable Bonds: 11

Polar Surface Area: 127.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.30

CX Basic pKa:

CX LogP: 1.19

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: 1.32

References

1. Jeong EJ, Cho JH, Sung SH, Kim SY, Kim YC..  (2011)  Inhibition of nitric oxide production in lipopolysaccharide-stimulated RAW264.7 macrophage cells by lignans isolated from Euonymus alatus leaves and twigs.,  21  (8): [PMID:21435874] [10.1016/j.bmcl.2011.02.102]

2. Cutillo F, D'Abrosca B, DellaGreca M, Fiorentino A, Zarrelli A..  (2003)  Lignans and neolignans from Brassica fruticulosa: effects on seed germination and plant growth.,  51  (21): [PMID:14518939] [10.1021/jf034644c]

Source

Source(1):

• Scientific Literature