SCS-C001811
7-hydroxy-2-(2-hydroxypropyl)-5-pentylchromone
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
Aspergillus sp. SCSIO XWS02F40
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Xuwen
DOI:
10.3390/molecules21010034
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.4 Da
Threshold ≤ 500
ALogP
3.15
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22O4
Molecular Weight:
290.4000 Da
SMILES:
CCCCCc1cc(O)cc2oc(CC(C)O)cc(=O)c12
InChIKey:
APNMOJFLIYVCHD-UHFFFAOYSA-N
InChI:
InChI=1S/C17H22O4/c1-3-4-5-6-12-8-13(19)9-16-17(12)15(20)10-14(21-16)7-11(2)18/h8-11,18-19H,3-7H2,1-2H3
Calculated Properties
ALogP:
3.155 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001811
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.