SCS-C003131
menverin F
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane sesquiterpenoids
Glycoside
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
Menella sp.
(Gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
NA
Hainan Island
DOI:
10.1002/hlca.200890000
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.3 Da
Threshold ≤ 500
ALogP
0.81
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:
C15H18O5
Molecular Weight:
278.3040 Da
SMILES:
C=C1CC[C@]2(O)[C@@H]1CC1=C(C)C(=O)O[C@@]1(O)[C@@H]1O[C@@]12C
InChIKey:
BYXNYAMGYCMHOV-DALJILGISA-N
InChI:
InChI=1S/C15H18O5/c1-7-4-5-14(17)9(7)6-10-8(2)11(16)19-15(10,18)12-13(14,3)20-12/h9,12,17-18H,1,4-6H2,2-3H3/t9-,12-,13+,14+,15-/m1/s1
Calculated Properties
ALogP:
0.807 lipophilicity
TPSA:
79.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003131
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.