SCS-C004648
menverin I
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
Menella kanisa
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
Menella kanisa
South China Sea
DOI:
10.1002/hlca.201400301
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
261.3 Da
Threshold ≤ 500
ALogP
1.30
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:
C15H19NO3
Molecular Weight:
261.3210 Da
SMILES:
CC1=C2C[C@@]34O[C@]3(C)C[C@H]3N[C@]34[C@H](C)C[C@H]2OC1=O
InChIKey:
LZWWEWXPJDKRIW-GCHNBJKQSA-N
InChI:
InChI=1S/C15H19NO3/c1-7-4-10-9(8(2)12(17)18-10)5-14-13(3,19-14)6-11-15(7,14)16-11/h7,10-11,16H,4-6H2,1-3H3/t7-,10-,11-,13-,14-,15-/m1/s1
Calculated Properties
ALogP:
1.300 lipophilicity
TPSA:
60.77 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
5
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004648
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.