IMPPAT Phytochemical information: 
Destruxin B
Destruxin B
Summary

SMILES: CCC(C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(N(C(=O)C(N(C1=O)C)C(C)C)C)C)C
InChI: InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)
InChIKey: GNBHVMBELHWUIF-UHFFFAOYSA-N
DeepSMILES: CCCCNC=O)CCCCN5C=O)CCCC)C)))OC=O)CCNC=O)CNC=O)CNC%22=O))C))CC)C))))C))C))))))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1
Scaffold Graph/Node level: OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1
Scaffold Graph level: CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1
Functional groups: CC(=O)N(C)C; CNC(=O)C; COC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Peptidomimetics
ClassyFire Subclass: Depsipeptides
NP Classifier Biosynthetic pathway: Amino acids and Peptides|Polyketides
NP Classifier Superclass: Oligopeptides
NP Classifier Class: Cyclic peptides|Depsipeptides
Synonymous chemical names:
destruxin b
External chemical identifiers:
CID:CID_428373; ChEMBL:CHEMBL1736621; SureChEMBL:SCHEMBL22163465; MolPort-005-944-193
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Destruxin B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 593.77
Log P RDKit 1.32
Topological polar surface area (Å2) RDKit 145.43
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 42
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 5
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Destruxin B
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.457446
Destruxin B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.91
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Destruxin B
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000747ENSG00000138413IDH13417ChEMBL
TAR_EXP_001031ENSG00000112312GMNN51053ChEMBL
TAR_EXP_001132ENSG00000122861PLAU5328ChEMBL
TAR_EXP_000966ENSG00000116044NFE2L24780ChEMBL
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL