SCS-C004008
aspergone O
Pathway: Carbohydrates | 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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Xisha Islands
DOI:
10.1039/c5ra11185d
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.7 Da
Threshold ≤ 500
ALogP
-0.44
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H15ClO4
Molecular Weight:
234.6790 Da
SMILES:
C/C=C/C1=C(CO)[C@@H](O)[C@H](Cl)[C@@H](O)[C@@H]1O
InChIKey:
BBSVWCUYQGBLHU-PPVMYRAKSA-N
InChI:
InChI=1S/C10H15ClO4/c1-2-3-5-6(4-12)8(13)7(11)10(15)9(5)14/h2-3,7-10,12-15H,4H2,1H3/b3-2+/t7-,8+,9+,10+/m0/s1
Calculated Properties
ALogP:
-0.445 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004008
NPClassifier Pathway:
Carbohydrates
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.