Standard InChI: InChI=1S/C22H22N4O6/c1-24-17(10-14-12-23-15-7-5-8-16(19(14)15)26(31)32)20(28)25(2)22(30,21(24)29)11-13-6-3-4-9-18(13)27/h3-9,12,17,23,27,30H,10-11H2,1-2H3/t17-,22+/m0/s1
Standard InChI Key: XNRUYCJWMXPFHD-HTAPYJJXSA-N
Associated Targets(non-human)
Avena fatua 609 Activities
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Echinochloa crus-galli 3685 Activities
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Ipomoea hederacea 88 Activities
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Helianthus annuus 57 Activities
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Agrostis stolonifera var. palustris 53 Activities
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Arabidopsis thaliana 307 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: 438.44
Molecular Weight (Monoisotopic): 438.1539
AlogP: 1.55
#Rotatable Bonds: 5
Polar Surface Area: 140.01
Molecular Species: NEUTRAL
HBA: 6
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 10
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.32
CX Basic pKa:
CX LogP: 2.16
CX LogD: 2.15
Aromatic Rings: 3
Heavy Atoms: 32
QED Weighted: 0.41
Np Likeness Score: 0.39
References
1.King RR, Lawrence CH, Gray JA.. (2001) Herbicidal properties of the thaxtomin group of phytotoxins., 49 (5):[PMID:11368592][10.1021/jf0012998]
