IMPPAT Phytochemical information: 
Maclurin
Maclurin
Summary

SMILES: Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O
InChI: InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
InChIKey: XNWPXDGRBWJIES-UHFFFAOYSA-N
DeepSMILES: OcccO)ccc6)O))C=O)cccccc6)O))O
Scaffold Graph/Node/Bond level: O=C(c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(C1CCCCC1)C1CCCCC1
Functional groups: cO; cC(c)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzophenones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Acyl phloroglucinols
Synonymous chemical names:
Maclurin, 2,3,4,4,6-pentahydroxybenzophenone, maclurin
External chemical identifiers:
CID:CID_68213; ChEMBL:CHEMBL506731; ChEBI:CHEBI:6624; ZINC:ZINC000003983883; FDASRS:27KFF3PMTU; SureChEMBL:SCHEMBL758337; MolPort-001-793-770
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Maclurin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 262.22
Log P RDKit 1.45
Topological polar surface area (Å2) RDKit 118.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 13
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Maclurin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.41
Maclurin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.45
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Maclurin
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000350941SRC800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.