IMPPAT Phytochemical information: 
Rheidin A
Rheidin A
Summary

SMILES: Cc1cc(O)c2c(c1)C(C1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)cc(c1)O
InChI: InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)
InChIKey: RRIVQXPGYSPESH-UHFFFAOYSA-N
DeepSMILES: CcccO)ccc6)CCcccccc6C=O)cc%10cccc6O)))C=O)O))))))))O)))))))ccC6=O))cO)ccc6)O
Scaffold Graph/Node/Bond level: O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21
Scaffold Graph/Node level: OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12
Scaffold Graph level: CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12
Functional groups: cC(=O)c; cO; cC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Anthracenes
ClassyFire Subclass: Anthracenecarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Polycyclic aromatic polyketides
NP Classifier Class: Anthraquinones and anthrones
Synonymous chemical names:
reidin a
External chemical identifiers:
CID:CID_5320957
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Rheidin A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 524.48
Log P RDKit 4.27
Topological polar surface area (Å2) RDKit 172.59
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 27
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.1
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 6
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 6
Rheidin A
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 2
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 0.22
Rheidin A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.74
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 No
P-glycoprotein substrate SwissADME No