IMPPAT Phytochemical information: 
Blancoic acid

Blancoic acid
Summary

SMILES: CCCCCC(c1c2OC(C)(C)C=Cc2c(c2c1OC(C)C(C2=O)C)O)CC(=O)O
InChI: InChI=1S/C24H32O6/c1-6-7-8-9-15(12-17(25)26)18-22-16(10-11-24(4,5)30-22)21(28)19-20(27)13(2)14(3)29-23(18)19/h10-11,13-15,28H,6-9,12H2,1-5H3,(H,25,26)
InChIKey: ZZCZMGFDYJQMIS-UHFFFAOYSA-N
DeepSMILES: CCCCCCccOCC)C)C=Cc6ccc%10OCC)CC6=O))C))))))O)))))))))CC=O)O
Scaffold Graph/Node/Bond level: O=C1CCOc2cc3c(cc21)C=CCO3
Scaffold Graph/Node level: OC1CCOC2CC3OCCCC3CC12
Scaffold Graph level: CC1CCCC2CC3CCCCC3CC12
Functional groups: cOC; cC=CC; cC(=O)C; cO; CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Polyketides
Synonymous chemical names:
blancoic acid
External chemical identifiers:
CID:CID_12300170
Chemical structure download


Blancoic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 416.51
Log P RDKit 5.31
Topological polar surface area (Å2) RDKit 93.06
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.58
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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


Blancoic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.58


Blancoic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.76
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No