SCS-C003104
menverin G
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
262.3 Da
Threshold ≤ 500
ALogP
1.69
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18O4
Molecular Weight:
262.3050 Da
SMILES:
C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@@]1(O)[C@H]1O[C@@]21C
InChIKey:
NRGAJUGIHPEOKU-QRZGQJJPSA-N
InChI:
InChI=1S/C15H18O4/c1-7-4-5-10-9(7)6-11-8(2)12(16)18-15(11,17)13-14(10,3)19-13/h9-10,13,17H,1,4-6H2,2-3H3/t9-,10-,13+,14+,15-/m1/s1
Calculated Properties
ALogP:
1.692 lipophilicity
TPSA:
59.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003104
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.