SCS-C003118
epoxysubergorgic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Silphiperfolane sesquiterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Hainan Island
DOI:
10.1002/hlca.201500086
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
248.3 Da
Threshold ≤ 500
ALogP
2.47
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:
248.3220 Da
SMILES:
C[C@@H]1[C@H]2O[C@H]2[C@@]23[C@@H](C)C(C(=O)O)=C[C@]2(C)CC[C@@H]13
InChIKey:
POHABXCDDHNVBF-TZGVTUICSA-N
InChI:
InChI=1S/C15H20O3/c1-7-10-4-5-14(3)6-9(13(16)17)8(2)15(10,14)12-11(7)18-12/h6-8,10-12H,4-5H2,1-3H3,(H,16,17)/t7-,8-,10-,11+,12+,14-,15-/m0/s1
Calculated Properties
ALogP:
2.467 lipophilicity
TPSA:
49.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003118
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.