IMPPAT Phytochemical information: 
Roridin E
Roridin E
Summary

SMILES: C/C/1=C/C(=O)OC[C@]23CCC(=C[C@H]2O[C@H]2[C@]4([C@]3(C)[C@H](OC(=O)/C=C\C=C/[C@@H](OCC1)[C@H](O)C)C2)CO4)C
InChI: InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21-,22-,23-,24-,27-,28-,29+/m1/s1
InChIKey: KEEQQEKLEZRLDS-QYDMNQLSSA-N
DeepSMILES: C/C=C/C=O)OC[C@]CCC=C[C@H]6O[C@H][C@][C@]%10C)[C@H]OC=O)/C=C\C=C/[C@@H]OCC\%26)))[C@H]O)C)))))))))C5)))CO3)))))))C
Scaffold Graph/Node/Bond level: O=C1C=CCCOCC=CC=CC(=O)OC2CC3OC4C=CCCC4(CO1)C2C31CO1
Scaffold Graph/Node level: OC1CCCCOCCCCCC(O)OC2CC3OC4CCCCC4(CO1)C2C31CO1
Scaffold Graph level: CC1CCCCCCCCCCC(C)CC2CC3CC4CCCCC4(CC1)C2C31CC1
Functional groups: COC(=O)/C=C(/C)C; CC(C)=CC; COC; C[C@@]1(C)CO1; C/C=C\C=C/C(=O)OC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Trichothecane sesquiterpenoids
Synonymous chemical names:
roridin e
External chemical identifiers:
CID:CID_44593339; ChEMBL:CHEMBL509175; ZINC:ZINC000042835783; FDASRS:98826FBF79; SureChEMBL:SCHEMBL258643
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Roridin E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 514.62
Log P RDKit 3.34
Topological polar surface area (Å2) RDKit 103.82
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.66
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Roridin E
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 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.322888
Roridin E
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.73
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
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