SCS-C000471
6-(3,5-epoxy-4'-hydroxy-1''-heptenyl)-2-hydroxy-3-(3''-methyl-2''-butenyl) benzaldehyde
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic polyketides
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
Eurotium sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Eurotium
Species
NA
South China Sea
DOI:
10.1080/14786419.2016.1230116
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
316.4 Da
Threshold ≤ 500
ALogP
3.65
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H24O4
Molecular Weight:
316.3970 Da
SMILES:
CCC[C@@H](O)[C@@H]1C=Cc2c(cc(CC=C(C)C)c(O)c2C=O)O1
InChIKey:
CZWWFFQRDUGZLF-SJORKVTESA-N
InChI:
InChI=1S/C19H24O4/c1-4-5-16(21)17-9-8-14-15(11-20)19(22)13(7-6-12(2)3)10-18(14)23-17/h6,8-11,16-17,21-22H,4-5,7H2,1-3H3/t16-,17+/m1/s1
Calculated Properties
ALogP:
3.649 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4211 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000471
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.