IMPPAT Phytochemical information: 
Folic
Folic
View 3D structure using JSmol
Summary

SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N
InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
DeepSMILES: OC=O)CC[C@@H]C=O)O))NC=O)cccccc6))NCccnccn6)c=O)nc[nH]6)N
Scaffold Graph/Node/Bond level: O=c1nc[nH]c2ncc(CNc3ccccc3)nc12
Scaffold Graph/Node level: OC1NCNC2NCC(CNC3CCCCC3)NC12
Scaffold Graph level: CC1CCCC2CCC(CCC3CCCCC3)CC12
Functional groups: CC(=O)O; c=O; cC(=O)NC; cN; cNC; c[nH]c; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: pteridine alkaloids
Synonymous chemical names:
folacin, folic, folic acid
External chemical identifiers:
CID:6037; ChEMBL:CHEMBL1622; ChEBI:27470; ZINC:ZINC000008577218; FDASRS:935E97BOY8; SureChEMBL:SCHEMBL3876; MolPort-044-561-726
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Folic
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Folic
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2589
Folic
Chemical descriptors
Folic
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000223095SERPINE1826
ENSP00000225831CCL2844
ENSP00000262735PPARA840
ENSP00000263464BIRC3800
ENSP00000264668MTRR826
ENSP00000269305TP53873
ENSP00000272065ACP1818
ENSP00000291670FTCD733
ENSP00000297494NOS3853
ENSP00000298223FOLR2988
ENSP00000308137FOLR1983
ENSP00000308895SLC19A1921
ENSP00000315644TYMS989
ENSP00000316476DEGS1800
ENSP00000316590726
ENSP00000318868SHMT1772
ENSP00000319170DHFRL1842
ENSP00000352516DNMT1875
ENSP00000355536MTR846
ENSP00000355759PARP1722
ENSP00000356290MTHFD1L811
ENSP00000365775MTHFR997
ENSP00000370473IGFBP3835
ENSP00000371236GART886
ENSP00000377083ALDH1L1834
ENSP00000395653SLC46A1973
ENSP00000396308DHFR999
ENSP00000399235FOLR3916
ENSP00000414303BDNF826
ENSP00000443194NAT1809
ENSP00000450560MTHFD1894
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.
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