Standard InChI: InChI=1S/C32H40O10/c1-8-16(2)41-27(36)24-29(3,4)23(22(34)26(35)39-7)31(6)19-9-11-30(5)20(18(19)14-32(24,38)28(31)37)13-21(33)42-25(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-25,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22+,23-,24-,25-,30+,31+,32+/m0/s1
Standard InChI Key: OKSOKDSKQGUUCI-YXRPLECISA-N
Associated Targets(non-human)
Spodoptera frugiperda 784 Activities
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Heliothis virescens 272 Activities
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Manduca sexta 30 Activities
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Helicoverpa zea 137 Activities
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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
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Properties
Molecular Weight: 584.66
Molecular Weight (Monoisotopic): 584.2621
AlogP: 3.82
#Rotatable Bonds: 5
Polar Surface Area: 149.57
Molecular Species: NEUTRAL
HBA: 10
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 10
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.97
CX Basic pKa:
CX LogP: 3.10
CX LogD: 3.10
Aromatic Rings: 1
Heavy Atoms: 42
QED Weighted: 0.23
Np Likeness Score: 2.25
References
1.Fowles R, Mootoo B, Ramsewak R, Khan A, Ramsubhag A, Reynolds W, Nair M.. (2010) Identification of new limonoids from Swietenia and their biological activity against insects., 66 (12):[PMID:20799251][10.1002/ps.2013]