IMPPAT Phytochemical information: 
Leucodelphidin
Leucodelphidin
Summary

SMILES: Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O
InChI: InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1
InChIKey: ZEACOKJOQLAYTD-SOUVJXGZSA-N
DeepSMILES: OcccO[C@H]cccO)ccc6)O))O)))))[C@H][C@H]c6cc%10)O)))O))O
Scaffold Graph/Node/Bond level: c1ccc(C2CCc3ccccc3O2)cc1
Scaffold Graph/Node level: C1CCC(C2CCC3CCCCC3O2)CC1
Scaffold Graph level: C1CCC(C2CCC3CCCCC3C2)CC1
Functional groups: cO; cOC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavandiols (Leucoanthocyanidins)
Synonymous chemical names:
leucoanthocyanidins, lecuodelphinidin, Leucodelphinidin, leukoefdin, Leucoanthocyanidin, leucodelphinidin, (+)-leucodelphinidin, leuco-delphinidin, leucoanthocyanidin
External chemical identifiers:
CID:CID_440835; ChEBI:CHEBI:6417; FDASRS:7Y16CK877U; SureChEMBL:SCHEMBL14374974
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Leucodelphidin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 322.27
Log P RDKit 0.74
Topological polar surface area (Å2) RDKit 150.84
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
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 3
Leucodelphidin
Drug-likeness properties
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 0
Ghose filter RDKit Passed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.379821
Leucodelphidin
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.30
Number of PAINS structural alerts SwissADME 1
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 No
P-glycoprotein substrate SwissADME No