ID: ALA2227763

Max Phase: Preclinical

Molecular Formula: C25H24O5

Molecular Weight: 404.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCc1c2c(c(O)c3c(=O)cc(-c4ccc(O)cc4)oc13)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-13,26,28H,10H2,1-4H3

Standard InChI Key:  WPIGCIDOOFISOE-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: 404.46

Molecular Weight (Monoisotopic): 404.1624

AlogP: 5.56

#Rotatable Bonds: 3

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.23

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: 2.56

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]

3. Chen Y, Chen WN, Hu N, Banwell MG, Ma C, Gardiner MG, Lan P..  (2019)  Cytotoxicity and Anti-inflammatory Properties of Apigenin-Derived Isolaxifolin.,  82  (9): [PMID:31465218] [10.1021/acs.jnatprod.9b00113]

Source

Source(1):

• Scientific Literature