SCS-C005316
(2′S*)-2-(2′-hydroxypropyl)-5-methyl-7, 8-dihydroxy-chromone
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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 aculeatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces aculeatus
Yangjiang
DOI:
10.1039/c8np00092a
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.2 Da
Threshold ≤ 500
ALogP
1.44
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H14O5
Molecular Weight:
250.2500 Da
SMILES:
Cc1cc(O)c(O)c2oc(C[C@H](C)O)cc(=O)c12
InChIKey:
WTBXKSIEZUHVJB-ZETCQYMHSA-N
InChI:
InChI=1S/C13H14O5/c1-6-3-10(16)12(17)13-11(6)9(15)5-8(18-13)4-7(2)14/h3,5,7,14,16-17H,4H2,1-2H3/t7-/m0/s1
Calculated Properties
ALogP:
1.436 lipophilicity
TPSA:
90.90 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005316
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.