SCS-C002766
(R,E)-5-(3-hydroxybut-1-en-1-yl)-4-methoxy-6-methyl-2H-pyran-2-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
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
Penicillium camemberti
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium camemberti
Wenchang
DOI:
10.6023/cjoc201803017
· Chinese Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
210.2 Da
Threshold ≤ 500
ALogP
1.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H14O4
Molecular Weight:
210.2290 Da
SMILES:
COc1cc(=O)oc(C)c1/C=C/[C@@H](C)O
InChIKey:
PQGNXUDEWINQQV-SMMXGFFBSA-N
InChI:
InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3/b5-4+/t7-/m1/s1
Calculated Properties
ALogP:
1.351 lipophilicity
TPSA:
59.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002766
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.