SCS-C004207
(3S,7R)-9-etheno-7-hydroxy-13-O-methyl-de-O-methyllasiodiplodin
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
Lasiodiplodia sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Lasiodiplodia
Species
NA
Gaoqiao Mangrove
DOI:
10.1039/c7np00052a
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
306.4 Da
Threshold ≤ 500
ALogP
3.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22O5
Molecular Weight:
306.3600 Da
SMILES:
COc1cc(O)cc2c1C(=O)O[C@H](C)CCCC(=O)CCC2
InChIKey:
OSYRWIMJJYFIAF-LLVKDONJSA-N
InChI:
InChI=1S/C17H22O5/c1-11-5-3-7-13(18)8-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m1/s1
Calculated Properties
ALogP:
3.022 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5294 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004207
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.