SCS-C007262
methyl 2-((3S,6R)-4-ethyl-6-(2-ethylpentyl)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl)acetate
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
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
Plakortis simplex
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Homoscleromorpha
Order
Homosclerophorida
Family
Plakinidae
Genus
Plakortis
Species
Plakortis simplex
South China Sea
DOI:
10.1016/j.bmc.2014.07.034
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
298.4 Da
Threshold ≤ 500
ALogP
4.19
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H30O4
Molecular Weight:
298.4230 Da
SMILES:
CCCC(CC)C[C@]1(C)C=C(CC)[C@H](CC(=O)OC)OO1
InChIKey:
RLEKSPFSMNQBCP-BOBJKBKNSA-N
InChI:
InChI=1S/C17H30O4/c1-6-9-13(7-2)11-17(4)12-14(8-3)15(20-21-17)10-16(18)19-5/h12-13,15H,6-11H2,1-5H3/t13?,15-,17+/m0/s1
Calculated Properties
ALogP:
4.191 lipophilicity
TPSA:
44.76 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007262
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.