SCS-C004748
8-Methoxy-1-naphthyl 6'-O-acetyl-beta-glucopyranoside
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthalenes and derivatives
Glycoside
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
unidentified family Xylariaceae
(NA)
Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
NA
Species
NA
South China Sea
DOI:
10.3390/md11051718
· Marine Drugs
Unknown-fungus sp. SCSGAF 0086
(NA)
Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae
South China Sea
DOI:
10.3390/md11051718
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
378.4 Da
Threshold ≤ 500
ALogP
0.60
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H22O8
Molecular Weight:
378.3770 Da
SMILES:
COc1cccc2cccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIKey:
SLEYETWDYDKDJI-IQZDNPOKSA-N
InChI:
InChI=1S/C19H22O8/c1-10(20)25-9-14-16(21)17(22)18(23)19(27-14)26-13-8-4-6-11-5-3-7-12(24-2)15(11)13/h3-8,14,16-19,21-23H,9H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1
Calculated Properties
ALogP:
0.598 lipophilicity
TPSA:
114.68 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
8
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4211 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004748
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthalenes and derivatives
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.