ID: ALA2227762

Max Phase: Preclinical

Molecular Formula: C27H30O14

Molecular Weight: 578.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1

Standard InChI Key:  XIQCIPHUIZGDLB-SEPMLUPWSA-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: 578.52

Molecular Weight (Monoisotopic): 578.1636

AlogP: -1.10

#Rotatable Bonds: 6

Polar Surface Area: 228.97

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.27

CX Basic pKa:

CX LogP: 0.08

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: 1.84

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