SCS-C008090
methyl 3-(1-acetoxy-3-methylbutyl)-2-methoxy-6-(2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy)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
5.37
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:
COC(=O)c1c(Oc2c(CC(C)=O)cc(C)cc2OC)ccc(C(CC(C)C)OC(C)=O)c1OC
InChIKey:
QUXOZKORLWHTBV-UHFFFAOYSA-N
InChI:
InChI=1S/C27H34O8/c1-15(2)11-22(34-18(5)29)20-9-10-21(24(26(20)32-7)27(30)33-8)35-25-19(14-17(4)28)12-16(3)13-23(25)31-6/h9-10,12-13,15,22H,11,14H2,1-8H3
Calculated Properties
ALogP:
5.373 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-C008090
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.