SCS-C008091
methyl 3-(1-acetoxy-3-methylbutyl)-2-methoxy-6-(2-methoxy-4-methyl-6-propionylphenoxy)benzoate
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
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
Talaromyces sp. SBE-14
(soft coral-derived fungus)
Original source name: Talaromyces sp. (SBE-14)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.1002/mrc.2405
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
486.6 Da
Threshold ≤ 500
ALogP
5.83
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H34O8
Molecular Weight:
486.5610 Da
SMILES:
CCC(=O)c1cc(C)cc(OC)c1Oc1ccc(C(CC(C)C)OC(C)=O)c(OC)c1C(=O)OC
InChIKey:
YUKAOLLPVURKNC-UHFFFAOYSA-N
InChI:
InChI=1S/C27H34O8/c1-9-20(29)19-13-16(4)14-23(31-6)25(19)35-21-11-10-18(22(12-15(2)3)34-17(5)28)26(32-7)24(21)27(30)33-8/h10-11,13-15,22H,9,12H2,1-8H3
Calculated Properties
ALogP:
5.834 lipophilicity
TPSA:
97.36 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
8
Rotatable Bonds:
11
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008091
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.