SCS-C002609
pestalotiopsone D
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
Pestalotiopsis sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
Dongzhaigang
DOI:
10.1021/np800748u
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.4 Da
Threshold ≤ 500
ALogP
2.70
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H24O6
Molecular Weight:
348.3950 Da
SMILES:
COC(=O)Cc1cc(O)cc2oc(CCCCC[C@H](C)O)cc(=O)c12
InChIKey:
FTZUVBRHOILKBH-LBPRGKRZSA-N
InChI:
InChI=1S/C19H24O6/c1-12(20)6-4-3-5-7-15-11-16(22)19-13(9-18(23)24-2)8-14(21)10-17(19)25-15/h8,10-12,20-21H,3-7,9H2,1-2H3/t12-/m0/s1
Calculated Properties
ALogP:
2.698 lipophilicity
TPSA:
96.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
8
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4737 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002609
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.