SCS-C007736
2-methoxyethyl 3-(2-(tert-butyl)-3-(2-(tert-butyl)-3-(3-((2-methoxyethyl)oxy)-3-oxopropyl)-6-methylphenylperoxy)-4-methylphenyl)propanoate
Pathway: Terpenoids
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
· deep sea
DOI:
10.1002/cbdv.202502248
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
586.8 Da
Threshold ≤ 500
ALogP
6.52
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C34H50O8
Molecular Weight:
586.7660 Da
SMILES:
COCCOC(=O)CCc1ccc(C)c(OOc2c(C)ccc(CCC(=O)OCCOC)c2C(C)(C)C)c1C(C)(C)C
InChIKey:
TXQBCHABYVELAQ-UHFFFAOYSA-N
InChI:
InChI=1S/C34H50O8/c1-23-11-13-25(15-17-27(35)39-21-19-37-9)29(33(3,4)5)31(23)41-42-32-24(2)12-14-26(30(32)34(6,7)8)16-18-28(36)40-22-20-38-10/h11-14H,15-22H2,1-10H3
Calculated Properties
ALogP:
6.516 lipophilicity
TPSA:
89.52 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
8
Rotatable Bonds:
15
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.5882 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007736
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.