SCS-C006410
4′′-O-methyl-prenylterphenyllin B
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
5.97
Threshold ≤ 5
H-Bond Donors
2
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:
COc1ccc(-c2cc(OC)c(-c3ccc(O)cc3)c(O)c2OC)cc1CC=C(C)C
InChIKey:
BPNGGNMFXSFWHC-UHFFFAOYSA-N
InChI:
InChI=1S/C26H28O5/c1-16(2)6-7-19-14-18(10-13-22(19)29-3)21-15-23(30-4)24(25(28)26(21)31-5)17-8-11-20(27)12-9-17/h6,8-15,27-28H,7H2,1-5H3
Calculated Properties
ALogP:
5.966 lipophilicity
TPSA:
68.15 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006410
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.