Standard InChI: InChI=1S/C24H34O2/c1-6-14-25-18-8-9-19-17(15-18)16-21-23(4)12-7-11-22(2,3)20(23)10-13-24(21,5)26-19/h6,8-9,15,20-21H,1,7,10-14,16H2,2-5H3/t20-,21+,23-,24+/m0/s1
Standard InChI Key: AGENWNRBIWJBGS-SGKWCMOWSA-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: 354.53
Molecular Weight (Monoisotopic): 354.2559
AlogP: 6.19
#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: 6.33
CX LogD: 6.33
Aromatic Rings: 1
Heavy Atoms: 26
QED Weighted: 0.60
Np Likeness Score: 1.94
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]
