SCS-C004635
varioxiranol K
Pathway: Polyketides
Superclass: Linear polyketides
Class: Linear polyenes
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
Aspergillus stellatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus stellatus
South China Sea
DOI:
10.1080/10286020.2015.1119127
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
416.5 Da
Threshold ≤ 500
ALogP
4.18
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H32O6
Molecular Weight:
416.5140 Da
SMILES:
CC[C@H]1O[C@@H](OC)[C@@](C)(/C=C/C=C/C=C/C=C/c2oc(=O)cc(OC)c2C)[C@@]1(C)O
InChIKey:
XJLVGLQWWKSJQC-YPTZQKQMSA-N
InChI:
InChI=1S/C24H32O6/c1-7-20-24(4,26)23(3,22(28-6)30-20)15-13-11-9-8-10-12-14-18-17(2)19(27-5)16-21(25)29-18/h8-16,20,22,26H,7H2,1-6H3/b10-8+,11-9+,14-12+,15-13+/t20-,22-,23-,24+/m1/s1
Calculated Properties
ALogP:
4.177 lipophilicity
TPSA:
78.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
8
Ring Count:
2
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.4583 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004635
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Linear polyenes
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.