SCS-C001531
Gibbellulin B
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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 SCSIO 41014
(coral-associated fungus)
Original source name: Aspergillus versicolor SCSIO 41014; Callyspongia sp. (sponge)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
Xuwen
DOI:
10.1039/c9ob00110g
· Organic & Biomolecular Chemistry
Callyspongia sp.
(NA)
Original source name: Aspergillus versicolor SCSIO 41014; Callyspongia sp. (sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Callyspongiidae
Genus
Callyspongia
Species
NA
Xuwen
DOI:
10.1039/c9ob00110g
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.2 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H12O5
Molecular Weight:
260.2450 Da
SMILES:
Cc1cc(O)c2c(c1)Oc1c(O)c(O)cc(C)c1O2
InChIKey:
GXAHLCJVXILIPE-UHFFFAOYSA-N
InChI:
InChI=1S/C14H12O5/c1-6-3-9(16)13-10(4-6)18-14-11(17)8(15)5-7(2)12(14)19-13/h3-5,15-17H,1-2H3
Calculated Properties
ALogP:
3.318 lipophilicity
TPSA:
79.15 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001531
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.