ID: ALA2270671

Max Phase: Preclinical

Molecular Formula: C28H36O10

Molecular Weight: 532.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3[C@H](O)C(=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312

Standard InChI:  InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-21,23,30-32,34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,23?,24+,25+,26+,27+,28+/m0/s1

Standard InChI Key:  NQVQTSVUXGDIAQ-YHZYXLQZSA-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: 532.59

Molecular Weight (Monoisotopic): 532.2308

AlogP: 0.90

#Rotatable Bonds: 2

Polar Surface Area: 159.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.85

CX Basic pKa:

CX LogP: -0.20

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: 3.63

References

1. Diaz Napal GN, Carpinella MC, Palacios SM..  (2009)  Antifeedant activity of ethanolic extract from Flourensia oolepis and isolation of pinocembrin as its active principle compound.,  100  (14): [PMID:19342224] [10.1016/j.biortech.2009.02.050]

2. Carpinella MC, Defago MT, Valladares G, Palacios SM..  (2003)  Antifeedant and insecticide properties of a limonoid from Melia azedarach (Meliaceae) with potential use for pest management.,  51  (2): [PMID:12517097] [10.1021/jf025811w]

Source

Source(1):

• Scientific Literature