SCS-C000378
iso-cladospolide B
Pathway: Polyketides
Superclass: Miscellaneous polyketides | Linear polyketides
Class: Acetogenins | Miscellaneous polyketides
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
Cladosporium sp. TZP-29
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.1016/j.bmcl.2015.06.072
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
228.3 Da
Threshold ≤ 500
ALogP
1.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H20O4
Molecular Weight:
228.2800 Da
SMILES:
C[C@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1
InChIKey:
XQIRBHFARGUNIX-DCAQKATOSA-N
InChI:
InChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3/t9-,10-,11-/m0/s1
Calculated Properties
ALogP:
1.160 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000378
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Miscellaneous polyketides
Linear polyketides
NPClassifier Class:
Acetogenins
Miscellaneous polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.