SCS-C006360
chejuenolide A
Pathway: Terpenoids
Superclass: Diterpenoids
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
Hahella chejuensis NBU794
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Oceanospirillales
Family
Hahellaceae
Genus
Hahella
Species
Hahella chejuensis
South China Sea
DOI:
10.3390/md20040269
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
387.5 Da
Threshold ≤ 500
ALogP
3.16
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H33NO4
Molecular Weight:
387.5200 Da
SMILES:
CC(=O)N[C@H]1/C=C(C)/C=C/[C@H](O)C/C=C(C)/C=C/[C@@H](O)C/C=C(\C)C(=O)[C@@H]1C
InChIKey:
UTURGGMCWRWPTG-YOFHZKFDSA-N
InChI:
InChI=1S/C23H33NO4/c1-15-6-10-20(26)12-8-16(2)14-22(24-19(5)25)18(4)23(28)17(3)9-13-21(27)11-7-15/h6-9,11-12,14,18,20-22,26-27H,10,13H2,1-5H3,(H,24,25)/b11-7+,12-8+,15-6+,16-14+,17-9+/t18-,20-,21-,22+/m1/s1
Calculated Properties
ALogP:
3.163 lipophilicity
TPSA:
86.63 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.4783 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006360
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.