SCS-C006139
aspormisin A
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
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 ochraceopetaliformis
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ochraceopetaliformis
Offshore Hainan Island
· 18.216° N, 109.495° E
DOI:
10.3390/md20050295
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.4 Da
Threshold ≤ 500
ALogP
3.61
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H30O4
Molecular Weight:
322.4450 Da
SMILES:
C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C=O
InChIKey:
OTKOGUHMRZBJFJ-ZJNWLRQTSA-N
InChI:
InChI=1S/C19H30O4/c1-8-13(3)19(23-17(7)21)16(6)10-15(5)18(22)14(4)9-12(2)11-20/h8-11,14,16,18-19,22H,1-7H3/b12-9+,13-8+,15-10+/t14-,16-,18-,19+/m0/s1
Calculated Properties
ALogP:
3.609 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5789 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006139
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.