ID: ALA2227761

Max Phase: Preclinical

Molecular Formula: C27H28O6

Molecular Weight: 448.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(O)c3c(OC)c(CC=C(C)C)c4c(c3oc2=O)C=CC(C)(C)O4)cc1

Standard InChI:  InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3

Standard InChI Key:  FBYUSRDOVZUEHE-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: 448.52

Molecular Weight (Monoisotopic): 448.1886

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 78.13

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.41

CX Basic pKa:

CX LogP: 5.01

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: 2.07

References

1. Hymavathi A, Devanand P, Suresh Babu K, Sreelatha T, Pathipati UR, Madhusudana Rao J..  (2011)  Vapor-phase toxicity of Derris scandens Benth.-derived constituents against four stored-product pests.,  59  (5): [PMID:21314138] [10.1021/jf104411h]

2. Sreelatha T, Hymavathi A, Rama Subba Rao V, Devanand P, Usha Rani P, Madhusudana Rao J, Suresh Babu K..  (2010)  A new benzil derivative from Derris scandens: Structure-insecticidal activity study.,  20  (2): [PMID:19969457] [10.1016/j.bmcl.2009.11.103]

Source

Source(1):

• Scientific Literature