SCS-C005535
5,7-dihydroxy-3-methyl-2-(2-oxopropyl)-naphthalene-1,4-dione
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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 sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
NA
South China Sea
DOI:
10.1080/14786419.2017.1338286
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.2 Da
Threshold ≤ 500
ALogP
1.77
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H12O5
Molecular Weight:
260.2450 Da
SMILES:
CC(=O)CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
InChIKey:
BXRJUUVNHMWIGC-UHFFFAOYSA-N
InChI:
InChI=1S/C14H12O5/c1-6(15)3-9-7(2)13(18)12-10(14(9)19)4-8(16)5-11(12)17/h4-5,16-17H,3H2,1-2H3
Calculated Properties
ALogP:
1.772 lipophilicity
TPSA:
91.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005535
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.