SCS-C001627
lobophytolin F
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Lobophytum sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
NA
Xisha Islands
· -20m
DOI:
10.1016/j.bioorg.2020.104223
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.5 Da
Threshold ≤ 500
ALogP
4.14
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O3
Molecular Weight:
322.4890 Da
SMILES:
C/C1=C\CC[C@@]2(C)OC(C)(C)[C@H](CC[C@](C)(O)/C=C/C1)C[C@@H]2O
InChIKey:
FJLGZSLNIPRASS-SMYLTPLISA-N
InChI:
InChI=1S/C20H34O3/c1-15-8-6-11-19(4,22)13-10-16-14-17(21)20(5,12-7-9-15)23-18(16,2)3/h6,9,11,16-17,21-22H,7-8,10,12-14H2,1-5H3/b11-6+,15-9+/t16-,17+,19-,20-/m1/s1
Calculated Properties
ALogP:
4.139 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001627
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.