SCS-C007670
3-(2-hydroxypropyl)-4-((2E,4E)-hexa-2,4-dien-6-yl)furan-2(5H)-one
Pathway: Polyketides
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
Trichoderma harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
· 21.235°N, 110.451°E
DOI:
10.1002/cbdv.202400070
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
226.3 Da
Threshold ≤ 500
ALogP
2.58
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H22O3
Molecular Weight:
226.3160 Da
SMILES:
CCCCCCC1=C(C[C@H](C)O)C(=O)OC1
InChIKey:
XATOTJGXYRBQMY-JTQLQIEISA-N
InChI:
InChI=1S/C13H22O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h10,14H,3-9H2,1-2H3/t10-/m0/s1
Calculated Properties
ALogP:
2.581 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007670
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.