IMPPAT Phytochemical information: 
3-Acetyl-7-O-methylaromadendrin
3-Acetyl-7-O-methylaromadendrin
Summary

SMILES: COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1)O)OC(=O)C
InChI: InChI=1S/C18H16O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,17-18,20-21H,1-2H3/t17-,18+/m1/s1
InChIKey: MXFVIYRBYOWKKJ-MSOLQXFVSA-N
DeepSMILES: COcccO[C@H]cccccc6))O)))))[C@H]C=O)c6cc%10)O))))OC=O)C
Scaffold Graph/Node/Bond level: O=C1CC(c2ccccc2)Oc2ccccc21
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCCC12
Functional groups: cOC; cO; cC(=O)C; CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Dihydroflavonols
Synonymous chemical names:
7-o-methylaromadendrin
External chemical identifiers:
CID:CID_15139424; ZINC:ZINC000014728243
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3-Acetyl-7-O-methylaromadendrin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 344.32
Log P RDKit 2.35
Topological polar surface area (Å2) RDKit 102.29
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.22
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
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 3
3-Acetyl-7-O-methylaromadendrin
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 0.82
3-Acetyl-7-O-methylaromadendrin
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 -6.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No