IMPPAT Phytochemical information: 
Yingzhaosu A
Yingzhaosu A
Summary

SMILES: C[C@@H]1CC[C@H]2C[C@@H]1OO[C@]2(C)/C=C/[C@@H](C(O)(C)C)O
InChI: InChI=1S/C15H26O4/c1-10-5-6-11-9-12(10)18-19-15(11,4)8-7-13(16)14(2,3)17/h7-8,10-13,16-17H,5-6,9H2,1-4H3/b8-7+/t10-,11+,12+,13+,15-/m1/s1
InChIKey: CWGVNUWQWUADFX-IJOGBMPNSA-N
DeepSMILES: C[C@@H]CC[C@H]C[C@@H]6OO[C@]6C)/C=C/[C@@H]CO)C)C))O
Scaffold Graph/Node/Bond level: C1CC2COOC(C1)C2
Scaffold Graph/Node level: C1CC2COOC(C1)C2
Scaffold Graph level: C1CC2CCCC(C1)C2
Functional groups: COOC; C/C=C/C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dioxanes
ClassyFire Subclass: 1,2-dioxanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Arteminisin
Synonymous chemical names:
Yingzhaosu A, yingzhaosu a
External chemical identifiers:
CID:CID_6443428; FDASRS:12M9EZ4ZWA; SureChEMBL:SCHEMBL1039173
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Yingzhaosu A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 270.37
Log P RDKit 2.2
Topological polar surface area (Å2) RDKit 58.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
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 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Yingzhaosu A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.609517
Yingzhaosu A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.76
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No