SCS-C001532
Cordyol C
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
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 versicolor SCSIO 41016
(coral-associated fungus)
Original source name: Aspergillus versicolor SCSIO 41016; 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 41016; 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
246.3 Da
Threshold ≤ 500
ALogP
3.21
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14O4
Molecular Weight:
246.2600 Da
SMILES:
Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1
InChIKey:
SCUIHYCLCWYXKC-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3
Calculated Properties
ALogP:
3.212 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001532
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.