SCS-C004913
menverin J
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Germacrane sesquiterpenoids
Glycoside
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 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
259.3 Da
Threshold ≤ 500
ALogP
1.58
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:
C15H17NO3
Molecular Weight:
259.3050 Da
SMILES:
CC1=C[C@@H]2O[C@]23C1=CC1=C(C)C(=O)O[C@@]1(N)C[C@@H]3C
InChIKey:
ORCDNSKNLDVBMC-GLOMQCLRSA-N
InChI:
InChI=1S/C15H17NO3/c1-7-4-12-15(18-12)8(2)6-14(16)11(5-10(7)15)9(3)13(17)19-14/h4-5,8,12H,6,16H2,1-3H3/t8-,12-,14-,15+/m0/s1
Calculated Properties
ALogP:
1.578 lipophilicity
TPSA:
64.85 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004913
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Germacrane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.