SCS-C003051
(5Z)-2,2,5,9-tetramethyl-1,3,4,7,8,9-hexahydrocyclopenta[8]annulene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Asteriscane sesquiterpenoids
Chemical Structure
![Structure of (5Z)-2,2,5,9-tetramethyl-1,3,4,7,8,9-hexahydrocyclopenta[8]annulene](/scsmarinenp/static/images/structures/SCS-C003051.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
Phyllodesmium magnum
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Glaucidae
Genus
Phyllodesmium
Species
Phyllodesmium magnum
Xiaodonghai
DOI:
10.1039/c2np20112g
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
204.4 Da
Threshold ≤ 500
ALogP
4.87
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24
Molecular Weight:
204.3570 Da
SMILES:
C/C1=C/CCC(C)C2=C(C1)CC(C)(C)C2
InChIKey:
CXGSNSSJAGLQTG-WDZFZDKYSA-N
InChI:
InChI=1S/C15H24/c1-11-6-5-7-12(2)14-10-15(3,4)9-13(14)8-11/h6,12H,5,7-10H2,1-4H3/b11-6-
Calculated Properties
ALogP:
4.869 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003051
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Asteriscane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.