SCS-C002248
dilactone
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Norlabdane diterpenoids
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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
Zhuhai
CNKI: Chemical Research and Application,2011,Vol.23,No.12.
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.0 Da
Threshold ≤ 500
ALogP
2.15
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O4
Molecular Weight:
274.0000 Da
SMILES:
C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23
InChIKey:
CADKOFRWMORBOD-CUBALJKWSA-N
InChI:
InChI=1S/C16H18O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6-7,11,13H,3-5,8H2,1-2H3/t11-,13-,15-,16+/m1/s1
Calculated Properties
ALogP:
2.148 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002248
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Norlabdane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.