Standard InChI: InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1
Standard InChI Key: YSFPWLQJKYZZEG-ASEORRQLSA-N
Associated Targets(non-human)
Gaeumannomyces tritici 238 Activities
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Rhizoctonia solani 2251 Activities
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Phytophthora cinnamomi 17 Activities
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Globisporangium middletonii 3 Activities
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Fusarium oxysporum 3998 Activities
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Bipolaris sorokiniana 107 Activities
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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
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Properties
Molecular Weight: 298.38
Molecular Weight (Monoisotopic): 298.1780
AlogP: 1.45
#Rotatable Bonds: 6
Polar Surface Area: 86.99
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.57
CX Basic pKa:
CX LogP: 0.85
CX LogD: 0.85
Aromatic Rings: 0
Heavy Atoms: 21
QED Weighted: 0.65
Np Likeness Score: 2.44
References
1.Dunlop RW, Simon A, Sivasithamparam K, Ghisalberti EL. (1989) An Antibiotic from Trichoderma Koningii Active Against Soilborne Plant Pathogens, 52 (1):[10.1021/np50061a008]
