SCS-C000736
Lobopaucinoid H
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane 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 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
348.5 Da
Threshold ≤ 500
ALogP
4.00
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:
C21H32O4
Molecular Weight:
348.4800 Da
SMILES:
C=C[C@@]1(C)CC[C@H](C(=O)/C=C/[C@@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C
InChIKey:
XGRKKCGZXLWCSH-DALQRCQQSA-N
InChI:
InChI=1S/C21H32O4/c1-8-21(7)12-11-16(13-17(21)14(2)3)18(23)9-10-19(20(5,6)24)25-15(4)22/h8-10,16-17,19,24H,1-2,11-13H2,3-7H3/b10-9+/t16-,17+,19+,21-/m0/s1
Calculated Properties
ALogP:
3.999 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000736
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.