SCS-C002492
Subergorgic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Silphiperfolane sesquiterpenoids
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
Menella sp.
(Gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
NA
Meishan Island
· -7~-10m
Guo ZQ,et al.J Chin Pharm Sci,2013,22(3):282-285.
Drug-likeness (Lipinski Ro5)
Molecular Weight
248.3 Da
Threshold ≤ 500
ALogP
2.66
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H20O3
Molecular Weight:
248.3200 Da
SMILES:
C[C@@H]1CC(=O)[C@@]23[C@@H](C)C(C(=O)O)=C[C@]2(C)CC[C@@H]13
InChIKey:
LFKSRWRSZVCLFJ-VDHTUSMASA-N
InChI:
InChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,14+,15+/m1/s1
Calculated Properties
ALogP:
2.659 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002492
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Silphiperfolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.