Standard InChI: InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3/t10-,12-/m1/s1
Standard InChI Key: UTBFITAKBXMXCZ-ZYHUDNBSSA-N
Associated Targets(non-human)
Phytophthora infestans 820 Activities
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Cladosporium cucumerinum 320 Activities
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Pyricularia oryzae 1832 Activities
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Zymoseptoria tritici 367 Activities
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Botrytis cinerea 4183 Activities
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Molecule Features
Natural Product: Yes
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 218.34
Molecular Weight (Monoisotopic): 218.1671
AlogP: 4.34
#Rotatable Bonds: 1
Polar Surface Area: 20.23
Molecular Species: NEUTRAL
HBA: 1
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 1
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.65
CX Basic pKa:
CX LogP: 4.94
CX LogD: 4.94
Aromatic Rings: 1
Heavy Atoms: 16
QED Weighted: 0.74
Np Likeness Score: 1.86
References
1.Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3):[PMID:29019405][10.1021/acs.jnatprod.6b01046]
