SCS-C000733
Lobopaucinoid E
Pathway: Terpenoids
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 pauciflorum
(soft coral)
Original source name: Lobophytum pauciflorum Ehrenberg
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum pauciflorum
Yongle Islands
DOI:
10.1016/j.phytochem.2025.114416
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.5 Da
Threshold ≤ 500
ALogP
2.73
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O5
Molecular Weight:
352.4700 Da
SMILES:
C[C@H]1OC(C)(C)[C@H]2C[C@@](O)(C3=CC[C@H](C(C)(C)O)OC3=O)CC[C@@]21C
InChIKey:
BBYCXCITFWMFGN-JEDNSWDISA-N
InChI:
InChI=1S/C20H32O5/c1-12-19(6)9-10-20(23,11-14(19)18(4,5)25-12)13-7-8-15(17(2,3)22)24-16(13)21/h7,12,14-15,22-23H,8-11H2,1-6H3/t12-,14-,15-,19-,20-/m1/s1
Calculated Properties
ALogP:
2.734 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000733
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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.