IMPPAT Phytochemical information: 
Dalcriodain
Dalcriodain
Summary

SMILES: C=CC(c1ccccc1O)c1cc(OC(C(C2=CC(=O)C(=CC2=O)OC)C)c2ccccc2)c(cc1OC)OC
InChI: InChI=1S/C33H32O7/c1-6-22(23-14-10-11-15-26(23)34)25-17-32(31(39-5)19-29(25)37-3)40-33(21-12-8-7-9-13-21)20(2)24-16-28(36)30(38-4)18-27(24)35/h6-20,22,33-34H,1H2,2-5H3
InChIKey: IHOXKYWFPSIUHB-UHFFFAOYSA-N
DeepSMILES: C=CCcccccc6O)))))))cccOCCC=CC=O)C=CC6=O)))OC))))))C))cccccc6))))))))ccc6OC))))OC
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)C(CC(Oc2cccc(Cc3ccccc3)c2)c2ccccc2)=C1
Scaffold Graph/Node level: OC1CCC(O)C(CC(OC2CCCC(CC3CCCCC3)C2)C2CCCCC2)C1
Scaffold Graph level: CC1CCC(C)C(CC(CC2CCCC(CC3CCCCC3)C2)C2CCCCC2)C1
Functional groups: C=CC; cOC; cO; COC1=CC(=O)C(C)=CC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Diphenylmethanes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Open-chained neoflavonoids
Synonymous chemical names:
dalcriodain, Dalcriodain
External chemical identifiers:
CID:CID_90477413
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dalcriodain
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 540.61
Log P RDKit 6.09
Topological polar surface area (Å2) RDKit 91.29
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 33
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 26
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.21
Number of rotatable bonds RDKit 11
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 3
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 3
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
Dalcriodain
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.23
Dalcriodain
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.25
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes