SCS-C004868
asperversin C
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Triketide meroterpenoids
Chemical Structure
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
Aspergillus versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
DOI:
10.3390/md16060177
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
490.5 Da
Threshold ≤ 500
ALogP
3.29
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H34O9
Molecular Weight:
490.5490 Da
SMILES:
C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]1(C)[C@H](CC(=O)OC)OC(C)=O
InChIKey:
YXSFOIHUGDEKQU-LUNSLZPNSA-N
InChI:
InChI=1S/C26H34O9/c1-13(2)23-19(33-15(4)27)12-25(6)20(10-17-18(35-25)9-14(3)32-24(17)30)26(23,7)21(34-16(5)28)11-22(29)31-8/h9,19-21,23H,1,10-12H2,2-8H3/t19-,20+,21+,23-,25-,26+/m1/s1
Calculated Properties
ALogP:
3.287 lipophilicity
TPSA:
118.34 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
9
Rotatable Bonds:
6
Ring Count:
3
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6154 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004868
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Triketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.