SCS-C001888
sinularolide E
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Lobophytum crassum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
Sanya
· -20 m
DOI:
10.1021/np800081p
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.4 Da
Threshold ≤ 500
ALogP
3.46
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.4000 Da
SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC/C=C(\C)CC/C=C(\C)[C@H]2O
InChIKey:
HVJGVUTXXJGUKC-BGRHJSJQSA-N
InChI:
InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16+,17-,18-,20-/m1/s1
Calculated Properties
ALogP:
3.459 lipophilicity
TPSA:
59.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001888
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.