SCS-C005277
cephalosporolide I
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Hong Kong
DOI:
10.1021/acs.joc.6b00788
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
298.3 Da
Threshold ≤ 500
ALogP
1.86
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:
C15H22O6
Molecular Weight:
298.3350 Da
SMILES:
CC1(C)C(=O)O[C@@H]2C[C@]3(CC[C@@H](CCCC(=O)O)O3)O[C@@H]21
InChIKey:
IDJLZPUDOCRTJV-FCIGDQIPSA-N
InChI:
InChI=1S/C15H22O6/c1-14(2)12-10(19-13(14)18)8-15(21-12)7-6-9(20-15)4-3-5-11(16)17/h9-10,12H,3-8H2,1-2H3,(H,16,17)/t9-,10-,12+,15+/m1/s1
Calculated Properties
ALogP:
1.857 lipophilicity
TPSA:
82.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005277
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.