SCS-C007159
eupenicisirenin J
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cyclobisabolane sesquiterpenoids
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
Penicillium sp. SCSIO 41410
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1016/j.ejmech.2023.116068
· European Journal of Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.3 Da
Threshold ≤ 500
ALogP
1.57
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22O4
Molecular Weight:
254.3260 Da
SMILES:
CC(O)C(O)CCC1(C)C2C=C(C(=O)O)CCC21
InChIKey:
VCVRKNHCYAPJKB-UHFFFAOYSA-N
InChI:
InChI=1S/C14H22O4/c1-8(15)12(16)5-6-14(2)10-4-3-9(13(17)18)7-11(10)14/h7-8,10-12,15-16H,3-6H2,1-2H3,(H,17,18)
Calculated Properties
ALogP:
1.565 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007159
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cyclobisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.