IMPPAT Phytochemical information: 
Camellin
Camellin
Summary

SMILES: OCC1OC(Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O
InChI: InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3
InChIKey: LRFDUPNLCDXZOE-UHFFFAOYSA-N
DeepSMILES: OCCOCOcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))CCC6OCOCC)CCC6O))O))O)))))))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2cccc(OC3CCC(OC4CCCCO4)CO3)c12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCC(OC3CCC(OC4CCCCO4)CO3)C12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCC(CC3CCC(CC4CCCCC4)CC3)C12
Functional groups: CO; cOC(C)OC; cO; c=O; coc; COC(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
camellin
External chemical identifiers:
CID:CID_73989750
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Camellin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 578.52
Log P RDKit -1.1
Topological polar surface area (Å2) RDKit 228.97
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 27
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.44
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Camellin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.173701
Camellin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -10.10
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes