1. Home
  2. Compounds
  3. 7-(γ,γ-dimethylallyloxy)-6-hydroxy-4-methylcoumarin

SCS-C004739

7-(γ,γ-dimethylallyloxy)-6-hydroxy-4-methylcoumarin

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Simple coumarins
Back to List

Chemical Structure

Structure of 7-(γ,γ-dimethylallyloxy)-6-hydroxy-4-methylcoumarin
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

mangrove fungi K38 (NA)
Original source name: Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. strain No. K38|mangrove fungi strain No. K38 + mangrove fungi strain No. E33|unidentified species of Phylum Ascomycota
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1007/s10600-015-1252-5  · Chemistry of Natural Compounds
Unidentified fungi E33 + Unidentified fungi K38 (NA)
Original source name: Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. strain No. K38|mangrove fungi strain No. K38 + mangrove fungi strain No. E33|unidentified species of Phylum Ascomycota
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1007/s10600-015-1252-5  · Chemistry of Natural Compounds
unidentified phylum Ascomycota K38 (NA)
Original source name: Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. strain No. K38|mangrove fungi strain No. K38 + mangrove fungi strain No. E33|unidentified species of Phylum Ascomycota
Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1007/s10600-015-1252-5  · Chemistry of Natural Compounds
Unknown-fungus sp. K38 (NA)
Original source name: Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. strain No. K38|mangrove fungi strain No. K38 + mangrove fungi strain No. E33|unidentified species of Phylum Ascomycota
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA
South China Sea
DOI: 10.1007/s10600-015-1252-5  · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight
260.3 Da
Threshold ≤ 500
ALogP
3.15
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:
C15H16O4
Molecular Weight:
260.2890 Da
SMILES:
CC(C)=CCOc1cc2oc(=O)cc(C)c2cc1O
InChIKey:
ZBEFUJJWJBIGQF-UHFFFAOYSA-N
InChI:
InChI=1S/C15H16O4/c1-9(2)4-5-18-14-8-13-11(7-12(14)16)10(3)6-15(17)19-13/h4,6-8,16H,5H2,1-3H3
Calculated Properties
ALogP:
3.152 lipophilicity
TPSA:
59.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2 (2 aromatic)
Chiral Centers:
0
Fsp³:
0.2667 fraction sp³ carbon

Database Information

Compound ID:
SCS-C004739
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Simple coumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD26380

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds
Structure enlarged