SCS-C007335
2,8-dihydroxy-3,4-dihydronaphthalen-1(2H)-one
Pathway: Polyketides
Superclass: Naphthalenes
Class: Bisnaphthalenes
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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
Drug-likeness (Lipinski Ro5)
Molecular Weight
178.2 Da
Threshold ≤ 500
ALogP
0.88
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H10O3
Molecular Weight:
178.1870 Da
SMILES:
O=C1c2c(O)cccc2CCC1O
InChIKey:
ROIYIPKQAYEMRT-UHFFFAOYSA-N
InChI:
InChI=1S/C10H10O3/c11-7-3-1-2-6-4-5-8(12)10(13)9(6)7/h1-3,8,11-12H,4-5H2
Calculated Properties
ALogP:
0.882 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007335
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Bisnaphthalenes
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.