SCS-C008120
glucopiericidin B
Pathway: Polyketides
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
Streptomyces psammoticus
(Streptomyces)
Original source name: Streptomyces psammoticus | S. psammoticus SCSIO NS126
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces psammoticus
South China Sea
DOI:
10.3390/md19080428
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
577.7 Da
Threshold ≤ 500
ALogP
2.93
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H47NO9
Molecular Weight:
577.7150 Da
SMILES:
C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(OC2OC(CO)C(O)C(O)C2O)c1C
InChIKey:
WVZQNDRVLFQNNC-RUWVLUCPSA-N
InChI:
InChI=1S/C31H47NO9/c1-9-19(4)24(34)20(5)15-18(3)12-10-11-17(2)13-14-22-21(6)28(29(38-7)30(32-22)39-8)41-31-27(37)26(36)25(35)23(16-33)40-31/h9-10,12-13,15,20,23-27,31,33-37H,11,14,16H2,1-8H3/b12-10+,17-13+,18-15+,19-9+
Calculated Properties
ALogP:
2.930 lipophilicity
TPSA:
150.96 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
10
Rotatable Bonds:
13
Ring Count:
2
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.5806 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008120
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.