SCS-C003333
lingshuiolide B
Pathway: Terpenoids
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
Dysidea septosa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea septosa
Lingshui
DOI:
10.1021/np8002035
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
266.3 Da
Threshold ≤ 500
ALogP
1.92
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O4
Molecular Weight:
266.3370 Da
SMILES:
CC1=C[C@@H](O)C[C@@H](C)[C@]1(C)CCC1=CC(O)OC1=O
InChIKey:
ZATJKUHWCNECPY-SMOZSMSJSA-N
InChI:
InChI=1S/C15H22O4/c1-9-6-12(16)7-10(2)15(9,3)5-4-11-8-13(17)19-14(11)18/h6,8,10,12-13,16-17H,4-5,7H2,1-3H3/t10-,12-,13?,15-/m1/s1
Calculated Properties
ALogP:
1.921 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003333
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.