SCS-C006804
dihydrosinularin
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)
Original source name: L. crassum
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
South China Sea
DOI:
10.1038/s41401-024-01347-z
· Acta Pharmacologica Sinica
Drug-likeness (Lipinski Ro5)
Molecular Weight
336.5 Da
Threshold ≤ 500
ALogP
3.76
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:
C20H32O4
Molecular Weight:
336.4720 Da
SMILES:
C/C1=C\CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@H](C)C(=O)O2
InChIKey:
WDEIQHZSEQJHHX-DLJWBEQKSA-N
InChI:
InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6+/t14-,15+,16-,17+,19-,20-/m0/s1
Calculated Properties
ALogP:
3.763 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:
6
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006804
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.