SCS-C000396
epi-pinophilin B
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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 fumigatus 14-27
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus fumigatus
South China Sea
DOI:
10.1080/14786419.2019.1669028
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
402.4 Da
Threshold ≤ 500
ALogP
1.27
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H22O8
Molecular Weight:
402.4000 Da
SMILES:
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=CCO)=CC2=CC(=O)[C@]1(C)O
InChIKey:
KKSKNERURMTALE-VMRPVKRXSA-N
InChI:
InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-19-15-10-28-14(4-3-5-22)7-12(15)8-17(25)21(19,2)27/h3-4,6-9,15,19,22-24,27H,5,10H2,1-2H3/t15-,19-,21+/m1/s1
Calculated Properties
ALogP:
1.270 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
4
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000396
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.