SCS-C001629
lobophytolin H
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
364.5 Da
Threshold ≤ 500
ALogP
4.71
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:
C22H36O4
Molecular Weight:
364.5260 Da
SMILES:
C=C1CC/C=C(\C)CC[C@@H]2C[C@H](OC(C)=O)[C@@](C)(CC[C@@H]1O)OC2(C)C
InChIKey:
HLSGUQOIXIBULP-NPQUHWTFSA-N
InChI:
InChI=1S/C22H36O4/c1-15-8-7-9-16(2)19(24)12-13-22(6)20(25-17(3)23)14-18(11-10-15)21(4,5)26-22/h8,18-20,24H,2,7,9-14H2,1,3-6H3/b15-8+/t18-,19+,20+,22-/m1/s1
Calculated Properties
ALogP:
4.710 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001629
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.