SCS-C000926
(10S,2Z)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-enyl)pent-2-enoic acid
Pathway: Terpenoids
Superclass: Apocarotenoids
Class: Apocarotenoids(ε-)
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
Pleosporales sp.
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
NA
Species
NA
Weizhou Island
DOI:
10.1080/14786419.2019.1598993
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
3.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.3380 Da
SMILES:
CC1=CC(=O)CC(C)(C)[C@@H]1CC/C(C)=C\C(=O)O
InChIKey:
ZFJSQMZNZSWOPM-PGJNLMOESA-N
InChI:
InChI=1S/C15H22O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,17,18)/b10-7-/t13-/m1/s1
Calculated Properties
ALogP:
3.359 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000926
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Apocarotenoids
NPClassifier Class:
Apocarotenoids(ε-)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.