SCS-C005196
curvularin-7-O-α-D-glucopyranoside
Pathway: Polyketides
Superclass: Macrolides
Class: Zearalenones
Glycoside
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
Pseudonocardia sp.
(actinomycete)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Pseudonocardiales
Family
Pseudonocardiaceae
Genus
Pseudonocardia
Species
NA
Guizhou Island
DOI:
10.1080/14786419.2015.1047775
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
454.5 Da
Threshold ≤ 500
ALogP
0.19
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H30O10
Molecular Weight:
454.4720 Da
SMILES:
C[C@H]1CCCCCC(=O)c2c(cc(O)cc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)O1
InChIKey:
ZVZVCUJMXWWVOP-SSZACWSXSA-N
InChI:
InChI=1S/C22H30O10/c1-11-5-3-2-4-6-14(25)18-12(8-17(26)30-11)7-13(24)9-15(18)31-22-21(29)20(28)19(27)16(10-23)32-22/h7,9,11,16,19-24,27-29H,2-6,8,10H2,1H3/t11-,16+,19+,20-,21+,22-/m0/s1
Calculated Properties
ALogP:
0.192 lipophilicity
TPSA:
162.98 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
10
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005196
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Zearalenones
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.