IMPPAT Phytochemical information: 
Morellinol
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Summary

SMILES: OC/C(=C/CC12OC(C3C42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C
InChI: InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+
InChIKey: UWZMGTSPGQXAAP-VCHYOVAHSA-N
DeepSMILES: OC/C=C/CCOCCC5OccC=O)C6=CCC%13=O))C%10)))))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))))C)C))))))/C
Scaffold Graph/Node/Bond level: O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3
Scaffold Graph/Node level: OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13
Scaffold Graph level: CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2
Functional groups: CO; cC=CC; C/C=C(/C)C; COC; cOC; cC(=O)C(=CC)C; CC(=O)C; cO; 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
NP Classifier Superclass: Xanthones
NP Classifier Class: Plant xanthones
Synonymous chemical names:
Morellinol
External chemical identifiers:
CID:CID_5364072
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
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Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 546.66
Log P RDKit 5.42
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 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 4
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.52
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
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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 3
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 0.48
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ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -5.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes