SCS-C006805
durumhemiketalolide A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Glycoside
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 crassum
(soft coral)
Original source name: L. crassum
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
South China Sea
DOI:
10.1038/s41401-024-01347-z
· Acta Pharmacologica Sinica
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.4 Da
Threshold ≤ 500
ALogP
2.78
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:
C20H28O5
Molecular Weight:
348.4390 Da
SMILES:
C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@@]2(CO)O1
InChIKey:
PNLRNCZZDLSFIR-JPMBRDTOSA-N
InChI:
InChI=1S/C20H28O5/c1-13-6-4-7-14(2)11-20(23)16-10-17(24-18(22)15(16)3)19(12-21,25-20)9-5-8-13/h7-8,16-17,21,23H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17-,19+,20+/m1/s1
Calculated Properties
ALogP:
2.781 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006805
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.