Standard InChI: InChI=1S/C27H33FO/c1-25(2)13-5-14-26(3)23(25)12-15-27(4)24(26)17-20-16-19(8-11-22(20)29-27)18-6-9-21(28)10-7-18/h6-11,16,23-24H,5,12-15,17H2,1-4H3/t23?,24-,26+,27-/m1/s1
Standard InChI Key: MCXKSGJLUZOPMU-UFKXEZKMSA-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: 392.56
Molecular Weight (Monoisotopic): 392.2515
AlogP: 7.43
#Rotatable Bonds: 1
Polar Surface Area: 9.23
Molecular Species: NEUTRAL
HBA: 1
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 1
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 7.54
CX LogD: 7.54
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.49
Np Likeness Score: 1.46
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]
