Standard InChI: InChI=1S/C21H32O3/c1-19(2)10-6-11-20(3)16(19)9-12-21(4,24)17(20)13-14-7-5-8-15(22)18(14)23/h5,7-8,16-17,22-24H,6,9-13H2,1-4H3/t16-,17+,20-,21+/m0/s1
Standard InChI Key: IPOOIBGLKSWLQF-KJNZLNQQSA-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: 332.48
Molecular Weight (Monoisotopic): 332.2351
AlogP: 4.63
#Rotatable Bonds: 2
Polar Surface Area: 60.69
Molecular Species: NEUTRAL
HBA: 3
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.53
CX Basic pKa:
CX LogP: 4.78
CX LogD: 4.78
Aromatic Rings: 1
Heavy Atoms: 24
QED Weighted: 0.69
Np Likeness Score: 2.30
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]
