SCS-C005089
klysimplexin B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Eunicellane 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
Klyxum simplex
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Klyxum
Species
Klyxum simplex
Dongsha Atoll
DOI:
10.1016/j.tet.2009.06.047
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
464.6 Da
Threshold ≤ 500
ALogP
3.76
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H40O7
Molecular Weight:
464.5990 Da
SMILES:
C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]32)[C@](C)(OC(=O)CCC)CCC1=O
InChIKey:
NEIALRFHJMHJQG-ZJQCGQFWSA-N
InChI:
InChI=1S/C26H40O7/c1-8-9-20(30)33-25(6)11-10-17(28)15(4)12-19-23-22(24(25)31-19)21(14(2)3)18(29)13-26(23,7)32-16(5)27/h14,18-19,21-24,29H,4,8-13H2,1-3,5-7H3/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1
Calculated Properties
ALogP:
3.756 lipophilicity
TPSA:
99.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005089
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Eunicellane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.