SCS-C006581
asperpentenone B
Pathway: Polyketides
Superclass: Cyclic polyketides
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
Aspergillus austwickii SCSIO 41227
(NA)
Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus austwickii
South China Sea
DOI:
10.3390/md21110567
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
284.4 Da
Threshold ≤ 500
ALogP
1.64
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O5
Molecular Weight:
284.3520 Da
SMILES:
CC[C@H](C)[C@@]1(O)O[C@H](C)[C@]2(OC)C(=O)C(C)=C(OC)[C@H]12
InChIKey:
USGZBXZLUPCUDL-OADFYJJDSA-N
InChI:
InChI=1S/C15H24O5/c1-7-8(2)15(17)12-11(18-5)9(3)13(16)14(12,19-6)10(4)20-15/h8,10,12,17H,7H2,1-6H3/t8-,10+,12-,14+,15+/m0/s1
Calculated Properties
ALogP:
1.644 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006581
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
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.