SCS-C002437
Lineolemnene C
Pathway: Terpenoids
Superclass: Sesquiterpenoids
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
Litophyton nigrum
(Soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton nigrum
Xisha Islands
· -5m
Doctoral dissertation, 2021.
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.2 Da
Threshold ≤ 500
ALogP
3.67
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H28O4
Molecular Weight:
320.2000 Da
SMILES:
COC(=O)C1CCC2=CCCC(C)C2(C)C=C(C)C1C(=O)OC
InChIKey:
UDDPFDGOMHIABG-UHFFFAOYSA-N
InChI:
InChI=1S/C19H28O4/c1-12-11-19(3)13(2)7-6-8-14(19)9-10-15(17(20)22-4)16(12)18(21)23-5/h8,11,13,15-16H,6-7,9-10H2,1-5H3
Calculated Properties
ALogP:
3.667 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6842 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002437
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.