SCS-C003625
5-Bromozeaenol
Pathway: Polyketides
Superclass: Macrolides
Class: Zearalenones
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Curvularia lunata
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Curvularia lunata
Sanya
DOI:
10.1016/j.tetlet.2014.06.096
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
443.3 Da
Threshold ≤ 500
ALogP
2.15
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H23BrO7
Molecular Weight:
443.2900 Da
SMILES:
COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O
InChIKey:
CXOUKSOPSSXCMZ-ILIDXDSLSA-N
InChI:
InChI=1S/C19H23BrO7/c1-10-5-3-7-12(21)18(24)13(22)8-4-6-11-16(19(25)27-10)14(23)9-15(26-2)17(11)20/h3-4,6-7,9-10,12-13,18,21-24H,5,8H2,1-2H3/b6-4+,7-3+/t10-,12-,13-,18+/m0/s1
Calculated Properties
ALogP:
2.155 lipophilicity
TPSA:
116.45 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.4211 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003625
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Zearalenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.