SCS-C005234
guignardone L
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Miscellaneous meroterpenoids
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
Aspergillus flavipes
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavipes
Daya Bay
DOI:
10.3390/md13010237
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
360.4 Da
Threshold ≤ 500
ALogP
2.89
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H28O5
Molecular Weight:
360.4500 Da
SMILES:
CO[C@H]1C[C@H](O)C2=C(C[C@H]3[C@H](/C(C)=C/C=C/C(C)=O)CC[C@@]3(C)O2)C1=O
InChIKey:
JDVMHRYIBAJAJK-FROQAPEDSA-N
InChI:
InChI=1S/C21H28O5/c1-12(6-5-7-13(2)22)14-8-9-21(3)16(14)10-15-19(24)18(25-4)11-17(23)20(15)26-21/h5-7,14,16-18,23H,8-11H2,1-4H3/b7-5+,12-6+/t14-,16-,17-,18-,21+/m0/s1
Calculated Properties
ALogP:
2.886 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005234
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Miscellaneous meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.