SCS-C007156
eupenicisirenin F
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
268.4 Da
Threshold ≤ 500
ALogP
1.96
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:
C15H24O4
Molecular Weight:
268.3530 Da
SMILES:
CC(C)(O)[C@@H](O)CC[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21
InChIKey:
XXDOOWZTGBCHRY-OZTPJHRESA-N
InChI:
InChI=1S/C15H24O4/c1-14(2,19)12(16)6-7-15(3)10-5-4-9(13(17)18)8-11(10)15/h8,10-12,16,19H,4-7H2,1-3H3,(H,17,18)/t10-,11+,12-,15+/m0/s1
Calculated Properties
ALogP:
1.956 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:
4
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007156
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.