SCS-C007588
myrmekione C
Pathway: Terpenoids
Superclass: 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
Myrmekioderma sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Heteroxyidae
Genus
Myrmekioderma
Species
Myrmekioderma sp.
South China Sea
· deep-sea
DOI:
10.1002/cbdv.202200455
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
232.3 Da
Threshold ≤ 500
ALogP
2.65
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H20O2
Molecular Weight:
232.3230 Da
SMILES:
C=C(C)[C@H]1[C@@H](O)C[C@H](C)[C@]12C=CC(C)=CC2=O
InChIKey:
FNJPJYLZCYPZGV-JURCDPSOSA-N
InChI:
InChI=1S/C15H20O2/c1-9(2)14-12(16)8-11(4)15(14)6-5-10(3)7-13(15)17/h5-7,11-12,14,16H,1,8H2,2-4H3/t11-,12-,14-,15-/m0/s1
Calculated Properties
ALogP:
2.651 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007588
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antitumor | IC50 | A2780 cancer cell lines (CCK-8 method) | > 30.0 μM | 10.1002/cbdv.202200455 Chemistry & Biodiversity |