SCS-C004596
(1'S)-7-chloroaverantin-1'-butyl ether
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
South China Sea
DOI:
10.1021/np3002699
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
462.9 Da
Threshold ≤ 500
ALogP
5.38
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H27ClO7
Molecular Weight:
462.9260 Da
SMILES:
CCCCC[C@H](OCCCC)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(Cl)c1O)C2=O
InChIKey:
RUYISUBUASQYBJ-INIZCTEOSA-N
InChI:
InChI=1S/C24H27ClO7/c1-3-5-7-8-16(32-9-6-4-2)19-14(26)10-12-17(23(19)30)22(29)18-13(21(12)28)11-15(27)20(25)24(18)31/h10-11,16,26-27,30-31H,3-9H2,1-2H3/t16-/m0/s1
Calculated Properties
ALogP:
5.376 lipophilicity
TPSA:
124.29 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
9
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004596
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.