Standard InChI: InChI=1S/C23H34O2/c1-6-24-17-8-9-18-16(14-17)15-20-22(4)12-7-11-21(2,3)19(22)10-13-23(20,5)25-18/h8-9,14,19-20H,6-7,10-13,15H2,1-5H3/t19-,20+,22-,23+/m0/s1
Standard InChI Key: UUXZXQZQYDJVFM-PABCKOPISA-N
Associated Targets(non-human)
Sclerotinia sclerotiorum 877 Activities
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Rhizoctonia solani 2251 Activities
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Fusarium graminearum 1554 Activities
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Pyricularia oryzae 1832 Activities
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Phytophthora capsici 336 Activities
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Molecule Features
Natural Product: No
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: 342.52
Molecular Weight (Monoisotopic): 342.2559
AlogP: 6.02
#Rotatable Bonds: 2
Polar Surface Area: 18.46
Molecular Species: NEUTRAL
HBA: 2
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 2
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.95
CX LogD: 5.95
Aromatic Rings: 1
Heavy Atoms: 25
QED Weighted: 0.65
Np Likeness Score: 1.85
References
1.Wang X, Hu N, Kong W, Song B, Li S.. (2022) Facile and divergent optimization of chromazonarol enabled the identification of simplified drimane meroterpenoids as novel pharmaceutical leads., 227 [PMID:34653771][10.1016/j.ejmech.2021.113912]
