SCS-C004208
15-hydroxy-17-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclotetradecine-1,11(12H)-dione
Pathway: Polyketides
Superclass: Macrolides
Class: Zearalenones
Chemical Structure
![Structure of 15-hydroxy-17-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclotetradecine-1,11(12H)-dione](/scsmarinenp/static/images/structures/SCS-C004208.png)
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:
10.1080/14786419.2015.1062762
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
334.4 Da
Threshold ≤ 500
ALogP
3.80
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:
C19H26O5
Molecular Weight:
334.4100 Da
SMILES:
COc1cc(O)cc2c1C(=O)O[C@H](C)CCCCCCCC(=O)C2
InChIKey:
OWHJIFBGXNKCCV-CYBMUJFWSA-N
InChI:
InChI=1S/C19H26O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,21H,3-10H2,1-2H3/t13-/m1/s1
Calculated Properties
ALogP:
3.802 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:
0.5789 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004208
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.