Standard InChI: InChI=1S/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3/t22-,23+,25-,26+/m0/s1
Standard InChI Key: GDXUQYDXNZHGDB-ALNDXVPUSA-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: 382.59
Molecular Weight (Monoisotopic): 382.2872
AlogP: 6.97
#Rotatable Bonds: 3
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: 6.96
CX LogD: 6.96
Aromatic Rings: 1
Heavy Atoms: 28
QED Weighted: 0.53
Np Likeness Score: 2.23
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]
