SCS-C003612
isochromophilone F
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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
Diaporthe sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Diaporthe
Species
NA
Sanya
DOI:
10.1021/acs.jnatprod.7b01053
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
448.9 Da
Threshold ≤ 500
ALogP
3.50
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H25ClO7
Molecular Weight:
448.8990 Da
SMILES:
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)/C(=C(\C)O)[C@]3(O)[C@@]23O[C@H]3O1
InChIKey:
FILBQRYQERSYOW-ZYGXBZQYSA-N
InChI:
InChI=1S/C23H25ClO7/c1-6-11(2)9-12(3)7-8-14-10-15-17(24)18(26)21(5)23(28,22(15)20(29-14)31-22)16(13(4)25)19(27)30-21/h7-11,20,25,28H,6H2,1-5H3/b8-7+,12-9+,16-13-/t11-,20+,21-,22+,23+/m0/s1
Calculated Properties
ALogP:
3.498 lipophilicity
TPSA:
105.59 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.4783 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003612
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.