SCS-C006470
expansol E
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
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
· surface water
DOI:
10.3390/md20050322
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.6 Da
Threshold ≤ 500
ALogP
7.64
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H34O4
Molecular Weight:
446.5870 Da
SMILES:
C/C(=C/CCC(C)C)c1ccc(Cc2c(O)cc(C)cc2Oc2cc(C)cc(O)c2)cc1O
InChIKey:
FYGWVXJSZXPFLX-WNFQYIGGSA-N
InChI:
InChI=1S/C29H34O4/c1-18(2)7-6-8-21(5)25-10-9-22(16-28(25)32)15-26-27(31)13-20(4)14-29(26)33-24-12-19(3)11-23(30)17-24/h8-14,16-18,30-32H,6-7,15H2,1-5H3/b21-8-
Calculated Properties
ALogP:
7.643 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.3103 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006470
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.