SCS-C003620
5-formyl-6-hydroxy-8-isopropyl-2-naphthoic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane sesquiterpenoids
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
Neosartorya pseudofischeri
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Neosartorya
Species
Neosartorya pseudofischeri
Sanya
DOI:
10.3390/md14010018
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
258.3 Da
Threshold ≤ 500
ALogP
3.18
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:
C15H14O4
Molecular Weight:
258.2730 Da
SMILES:
CC(C)c1cc(O)c(C=O)c2ccc(C(=O)O)cc12
InChIKey:
LNCDTGIAUBGVBU-UHFFFAOYSA-N
InChI:
InChI=1S/C15H14O4/c1-8(2)11-6-14(17)13(7-16)10-4-3-9(15(18)19)5-12(10)11/h3-8,17H,1-2H3,(H,18,19)
Calculated Properties
ALogP:
3.179 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003620
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.