SCS-C005095
[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane sesquiterpenoids
Chemical Structure
![Structure of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate](/scsmarinenp/static/images/structures/SCS-C005095.png)
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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
Sinularia leptoclados
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia leptoclados
Dongsha Atoll
DOI:
10.1246/bcsj.20090263
· Bulletin of the Chemical Society of Japan
Drug-likeness (Lipinski Ro5)
Molecular Weight
280.4 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H28O3
Molecular Weight:
280.4080 Da
SMILES:
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]12
InChIKey:
HQYCGRFKNPIXFB-BIVLZKPYSA-N
InChI:
InChI=1S/C17H28O3/c1-10(2)13-8-9-17(5)14(19)7-6-11(3)15(17)16(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14+,15+,16-,17-/m0/s1
Calculated Properties
ALogP:
3.317 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005095
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.