SCS-C005481
sargassumone
Pathway: Terpenoids
Superclass: Monoterpenoids
Class: Pinane monoterpenoids
Glycoside
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
Sargassum naozhounse
(NA)
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Fucales
Family
Sargassaceae
Genus
Sargassum
Species
Sargassum naozhounse
Leizhou Peninsula
DOI:
10.3390/molecules23020348
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.3 Da
Threshold ≤ 500
ALogP
-0.43
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H18O5
Molecular Weight:
230.2600 Da
SMILES:
CC1(C)C[C@H](O)C[C@]2(C)O[C@@H](O)C(=O)[C@]12O
InChIKey:
IWLSTBGKTALLKV-MUDVNKCMSA-N
InChI:
InChI=1S/C11H18O5/c1-9(2)4-6(12)5-10(3)11(9,15)7(13)8(14)16-10/h6,8,12,14-15H,4-5H2,1-3H3/t6-,8+,10-,11-/m0/s1
Calculated Properties
ALogP:
-0.425 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.9091 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005481
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
NPClassifier Class:
Pinane monoterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.