SCS-C000502
5S,6S-dihydroxylasiodiplodin
Pathway: Polyketides | Shikimates and Phenylpropanoids
Superclass: Macrolides
Class: Zearalenones
Chemical Structure
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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
Pseudallescheria ellipsoidea
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Pseudallescheria
Species
Pseudallescheria ellipsoidea
South China Sea
DOI:
10.3390/molecules21040442
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
324.4 Da
Threshold ≤ 500
ALogP
1.78
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O6
Molecular Weight:
324.3730 Da
SMILES:
COc1cc(O)cc2c1C(=O)O[C@@H](C)C[C@@H](O)[C@H](O)CCCC2
InChIKey:
WWEJSODFEKPGPJ-ZLKJLUDKSA-N
InChI:
InChI=1S/C17H24O6/c1-10-7-14(20)13(19)6-4-3-5-11-8-12(18)9-15(22-2)16(11)17(21)23-10/h8-10,13-14,18-20H,3-7H2,1-2H3/t10-,13+,14+/m0/s1
Calculated Properties
ALogP:
1.784 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.5882 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000502
NPClassifier Pathway:
Polyketides
Shikimates and Phenylpropanoids
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.