IMPPAT Phytochemical information: 
Myrtucommulone C
Myrtucommulone C
Summary

SMILES: CC(C(C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)c1c(O)c2c(c(c1O)C(=O)C(C)C)OC1=C(C2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C)C
InChI: InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,40-42H,1-14H3
InChIKey: KVTUJCVXNLQMJG-UHFFFAOYSA-N
DeepSMILES: CCCC=CO)CC)C)C=O)CC6=O))C)C))))))ccO)cccc6O))C=O)CC)C))))OC=CC6CC)C)))C=O)CC=O)C6C)C)))C)C)))))))))))C
Scaffold Graph/Node/Bond level: O=C1CC=C(Cc2ccc3c(c2)CC2=C(CC(=O)CC2=O)O3)C(=O)C1
Scaffold Graph/Node level: OC1CCC(CC2CCC3OC4CC(O)CC(O)C4CC3C2)C(O)C1
Scaffold Graph level: CC1CCC(CC2CCC3CC4CC(C)CC(C)C4CC3C2)C(C)C1
Functional groups: CC(=O)C(C)=C(O)C; cOC(=C(C)C(=O)C)C; CC(=O)C; cO; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)
Synonymous chemical names:
Myrtucommulone C, myrtucommulone c
External chemical identifiers:
CID:CID_51136394; SureChEMBL:SCHEMBL20100601
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Myrtucommulone C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 650.81
Log P RDKit 7.28
Topological polar surface area (Å2) RDKit 155.27
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 38
Number of heavy atoms RDKit 47
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 23
Shape complexity RDKit 0.61
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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
Myrtucommulone C
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 Good
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 0.21
Myrtucommulone C
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.92
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes