SCS-C006803
sinularin
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
416.6 Da
Threshold ≤ 500
ALogP
5.66
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H40O4
Molecular Weight:
416.6020 Da
SMILES:
C/C=C\[C@@H]1CC[C@@H]2[C@@H](C[C@@](C)(O)CC/C(C)=C/CC[C@]3(C)O[C@@H]23)OC(=O)/C(=C/C)C1
InChIKey:
UKPBXKDNDZPMOI-FALWGGQWSA-N
InChI:
InChI=1S/C26H40O4/c1-6-9-19-11-12-21-22(29-24(27)20(7-2)16-19)17-25(4,28)15-13-18(3)10-8-14-26(5)23(21)30-26/h6-7,9-10,19,21-23,28H,8,11-17H2,1-5H3/b9-6-,18-10+,20-7+/t19-,21-,22-,23+,25+,26+/m1/s1
Calculated Properties
ALogP:
5.656 lipophilicity
TPSA:
59.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006803
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.