SCS-C007907
pinazaphilone B sodium salt
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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
Talaromyces minioluteus CS-113
(NA)
Original source name: Talaromyces minioluteus CS-113 | T. minioluteus
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces minioluteus
South China Sea
· deep-sea
DOI:
10.1039/d3ob00058c
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
438.4 Da
Threshold ≤ 500
ALogP
0.90
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H19NaO9
Molecular Weight:
438.3640 Da
SMILES:
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/C(=O)[O-])=CC2=CC(=O)[C@]1(C)O.[Na+]
InChIKey:
DSDDVUUXRJWSMJ-KRWMMIFSSA-M
InChI:
InChI=1S/C21H20O9.Na/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28;/h3-8,14,19,22-23,28H,9H2,1-2H3,(H,25,26);/q;+1/p-1/b4-3+;/t14-,19+,21+;/m1./s1
Calculated Properties
ALogP:
0.905 lipophilicity
TPSA:
139.59 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007907
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.