SCS-C004215
15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione
Pathway: Polyketides
Superclass: Macrolides
Class: Zearalenones
Chemical Structure
![Structure of 15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione](/scsmarinenp/static/images/structures/SCS-C004215.png)
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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/c8np00092a
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.4 Da
Threshold ≤ 500
ALogP
3.62
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22O4
Molecular Weight:
290.3600 Da
SMILES:
COc1cc(O)cc2c1C(=O)O[C@H](C)C/C=C/CCCC2
InChIKey:
MRKJWGWVFJOTLX-FVOPLDGLSA-N
InChI:
InChI=1S/C17H22O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h4,6,10-12,18H,3,5,7-9H2,1-2H3/b6-4+/t12-/m1/s1
Calculated Properties
ALogP:
3.619 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004215
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.