IMPPAT Phytochemical information: 
Ageratochromene dimer
Ageratochromene dimer
Summary

SMILES: COc1cc2C=C(C3CC(C)(C)Oc4c3cc(OC)c(c4)OC)C(Oc2cc1OC)(C)C
InChI: InChI=1S/C26H32O6/c1-25(2)14-17(16-11-22(28-6)24(30-8)13-20(16)31-25)18-9-15-10-21(27-5)23(29-7)12-19(15)32-26(18,3)4/h9-13,17H,14H2,1-8H3
InChIKey: IQLKFKMUIAAVNB-UHFFFAOYSA-N
DeepSMILES: COcccC=CCCCC)C)Occ6ccOC))cc6)OC)))))))))))COc6cc%10OC))))))C)C
Scaffold Graph/Node/Bond level: C1=C(C2CCOc3ccccc32)COc2ccccc21
Scaffold Graph/Node level: C1CCC2OCC(C3CCOC4CCCCC43)CC2C1
Scaffold Graph level: C1CCC2CC(C3CCCC4CCCCC43)CCC2C1
Functional groups: cOC; cC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids|Terpenoids
NP Classifier Superclass: Lignans|Meroterpenoids
Synonymous chemical names:
6,7,6',7'-tetramethoxy-2,,2,2',2'-tetramethyl-3',4'-dehydro-3'-4s-bichroman (ageratochromene dimer)
External chemical identifiers:
CID:CID_13915404
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ageratochromene dimer
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 440.54
Log P RDKit 5.62
Topological polar surface area (Å2) RDKit 55.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.04
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.46
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 4
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 4
Ageratochromene dimer
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.6
Ageratochromene dimer
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.64
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes