SCS-C005992
(E)-6,6,10-trimethylpentadec-10-ene-2,7,14-trione
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Oxygenated hydrocarbons
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
Diacarnus megaspinorhabdosa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Poecilosclerida
Family
Podospongiidae
Genus
Diacarnus
Species
Diacarnus megaspinorhabdosa
South China Sea
DOI:
10.1248/cpb.c15-00022
· CHEMICAL & PHARMACEUTICAL BULLETIN
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.4 Da
Threshold ≤ 500
ALogP
4.44
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H30O3
Molecular Weight:
294.4350 Da
SMILES:
CC(=O)CC/C=C(\C)CCC(=O)C(C)(C)CCCC(C)=O
InChIKey:
OXBIOADVRXSHTI-RIYZIHGNSA-N
InChI:
InChI=1S/C18H30O3/c1-14(8-6-9-15(2)19)11-12-17(21)18(4,5)13-7-10-16(3)20/h8H,6-7,9-13H2,1-5H3/b14-8+
Calculated Properties
ALogP:
4.437 lipophilicity
TPSA:
51.21 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
11
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005992
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Oxygenated hydrocarbons
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 | NCI-H446, NCI-H460, SGC-7901, HeLa, MCF-7 cancer cell lines | > 50.0 μM | 10.1248/cpb.c15-00022 CHEMICAL & PHARMACEUTICAL BULLETIN |