IMPPAT Phytochemical information: 
Desoxymorellin
Desoxymorellin
Summary

SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C
InChI: InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1
InChIKey: VZQQLPACAVHZQT-JTMUNMDNSA-N
DeepSMILES: CC=CCccOCC)C)C=Cc6ccc%10O[C@@]C=C[C@H]CC6CO[C@]9CC=CC)C))))C7=O))))C)C))))))C6=O)))))))O)))))))))))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: CC(=O)C; CC=C(C)C; cC(=O)C(=CC)C; cO; cOC; cC=CC; COC
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:
desoxymorellin
External chemical identifiers:
CID:CID_16078248; ChEMBL:CHEMBL3809306
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Desoxymorellin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 530.66
Log P RDKit 6.45
Topological polar surface area (Å2) RDKit 82.06
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 33
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 6
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 4
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
Desoxymorellin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.450832
Desoxymorellin
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 -4.79
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