SCS-C005335
(6,8-dihydroxy-3-methyl-1-oxoisochromen-4-yl)methyl 3-methylbutanoate
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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 amestolkiae
(mangrove plant)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces amestolkiae
Zhanjiang
DOI:
10.1039/c6ra02566h
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
306.3 Da
Threshold ≤ 500
ALogP
2.60
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O6
Molecular Weight:
306.3100 Da
SMILES:
Cc1oc(=O)c2c(O)cc(O)cc2c1COC(=O)CC(C)C
InChIKey:
XAVRERROZDDQAE-UHFFFAOYSA-N
InChI:
InChI=1S/C16H18O6/c1-8(2)4-14(19)21-7-12-9(3)22-16(20)15-11(12)5-10(17)6-13(15)18/h5-6,8,17-18H,4,7H2,1-3H3
Calculated Properties
ALogP:
2.602 lipophilicity
TPSA:
96.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005335
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.