SCS-C000004
Prenylterphenyllin H
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
Chemical Structure
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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. ITBBc1
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Hainan Island
DOI:
10.3390/md22060270
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
438.5 Da
Threshold ≤ 500
ALogP
5.21
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H26O7
Molecular Weight:
438.5000 Da
SMILES:
COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIKey:
BAJXGZAFNOHQFY-UHFFFAOYSA-N
InChI:
InChI=1S/C25H26O7/c1-14(2)9-10-32-21-8-6-16(12-20(21)28)23-22(30-3)13-17(25(31-4)24(23)29)15-5-7-18(26)19(27)11-15/h5-9,11-13,26-29H,10H2,1-4H3
Calculated Properties
ALogP:
5.205 lipophilicity
TPSA:
108.61 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
7
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000004
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.