SCS-C002700
chrysogeside E
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Neutral glycosphingolipids
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
Penicillium chrysogenum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium chrysogenum
Wenchang
DOI:
10.1021/np1008976
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
728.1 Da
Threshold ≤ 500
ALogP
6.52
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
3 violations (MW, ALogP, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H77NO9
Molecular Weight:
728.0650 Da
SMILES:
CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCC
InChIKey:
AXAOTVYUULFFTE-FRJHFHMPSA-N
InChI:
InChI=1S/C41H77NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
Calculated Properties
ALogP:
6.524 lipophilicity
TPSA:
168.94 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
9
Rotatable Bonds:
32
Ring Count:
1
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8780 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002700
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Neutral glycosphingolipids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.