SCS-C002527
menverin C
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
Muriceopsis flavida
(purple gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Pterogorgiidae
Genus
Muriceopsis
Species
Muriceopsis flavida
Beihai
· -10m
Journal of Pharmaceutical Practice, 2012, 30(2):100-102, DOI: 10.396/j.issn.1006-0111.2012.02.006.
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.0 Da
Threshold ≤ 500
ALogP
1.60
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18O4
Molecular Weight:
262.0000 Da
SMILES:
C=C1CCC2(O)C1CC1=C(C)C(=O)OC1=CC2(C)O
InChIKey:
PKKHULQWBUJYHR-UHFFFAOYSA-N
InChI:
InChI=1S/C15H18O4/c1-8-4-5-15(18)11(8)6-10-9(2)13(16)19-12(10)7-14(15,3)17/h7,11,17-18H,1,4-6H2,2-3H3
Calculated Properties
ALogP:
1.596 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002527
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | inhibition | Bacillus megaterium | inhibition zone 1.9 cm | — |