IMPPAT Phytochemical information: 
Bronianone
Bronianone
Summary

SMILES: C/C(=CCC1CC2(C/C=C(/CCC=C(C)C)C)C(=O)C(CC=C(C)C)C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)/CCC=C(C)C
InChI: InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)18-20-33-26-43(24-23-31(8)16-12-14-28(3)4)40(48)34(21-17-29(5)6)39(47)37(41(43)49-42(33,9)10)38(46)32-19-22-35(44)36(45)25-32/h13-14,17-19,22-23,25,33-34,44-45H,11-12,15-16,20-21,24,26H2,1-10H3/b30-18+,31-23+
InChIKey: ZEWZQRHKUNBKJT-DNTSPUNQSA-N
DeepSMILES: C/C=CCCCCC/C=C/CCC=CC)C)))))C))))C=O)CCC=CC)C))))C=O)C=C6OC%10C)C))))C=O)cccccc6)O))O)))))))))))))))/CCC=CC)C
Scaffold Graph/Node/Bond level: O=C1CC(=O)C2CCCOC2=C1C(=O)c1ccccc1
Scaffold Graph/Node level: OC1CC(O)C(C(O)C2CCCCC2)C2OCCCC12
Scaffold Graph level: CC1CC(C)C(C(C)C2CCCCC2)C2CCCCC12
Functional groups: C/C=C(/C)C; CC(C)=O; CC=C(C)C; cC(=O)C(C(C)=O)=C(C)OC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
NP Classifier Biosynthetic pathway: Polyketides|Terpenoids
NP Classifier Superclass: Meroterpenoids
NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)
Synonymous chemical names:
bronianone
External chemical identifiers:
CID:90470517
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Bronianone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Bronianone
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 0.07
Bronianone
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME
Solubility class [ESOL] SwissADME
Solubility class [Silicos-IT] SwissADME
Blood Brain Barrier permeation SwissADME
Gastrointestinal absorption SwissADME
Log Kp (Skin permeation, cm/s) SwissADME
Number of PAINS structural alerts SwissADME
Number of Brenk structural alerts SwissADME
CYP1A2 inhibitor SwissADME
CYP2C19 inhibitor SwissADME
CYP2C9 inhibitor SwissADME
CYP2D6 inhibitor SwissADME
CYP3A4 inhibitor SwissADME
P-glycoprotein substrate SwissADME