Standard InChI: InChI=1S/C25H32OS/c1-23(2)10-5-11-24(3)21(23)8-12-25(4)22(24)15-19-14-17(6-7-20(19)26-25)18-9-13-27-16-18/h6-7,9,13-14,16,21-22H,5,8,10-12,15H2,1-4H3/t21?,22-,24+,25-/m1/s1
Standard InChI Key: MPHXWAXDMPKMEY-OCKALLHOSA-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: 380.60
Molecular Weight (Monoisotopic): 380.2174
AlogP: 7.35
#Rotatable Bonds: 1
Polar Surface Area: 9.23
Molecular Species: NEUTRAL
HBA: 2
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 1
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 7.18
CX LogD: 7.18
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.50
Np Likeness Score: 1.27
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]
