SCS-C006412
3-methoxy-4′-deoxyterprenin
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
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 candidus
(Aspergillus)
Original source name: Aspergillus candidus | A. candidus
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
South China Sea
DOI:
10.3390/md19050281
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
420.5 Da
Threshold ≤ 500
ALogP
6.10
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H28O5
Molecular Weight:
420.5050 Da
SMILES:
COc1cc(OCC=C(C)C)ccc1-c1c(OC)cc(-c2ccccc2)c(OC)c1O
InChIKey:
BVYMIQOXSZBGPX-UHFFFAOYSA-N
InChI:
InChI=1S/C26H28O5/c1-17(2)13-14-31-19-11-12-20(22(15-19)28-3)24-23(29-4)16-21(26(30-5)25(24)27)18-9-7-6-8-10-18/h6-13,15-16,27H,14H2,1-5H3
Calculated Properties
ALogP:
6.097 lipophilicity
TPSA:
57.15 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
8
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006412
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.