IMPPAT Phytochemical information: 
Jodrellin T
Jodrellin T
Summary

SMILES: C/C=C(/C(=O)O[C@@H]1[C@H]2O[C@@H]([C@@]3([C@H]1[C@@](C)([C@@H]1C[C@@H]4[C@H](O1)OC=C4)[C@H](C)C[C@@H]3OC(=O)C)[C@@]1(C2)OC1)OC(=O)C)\C
InChI: InChI=1S/C29H38O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7-9,15,18-23,25-26H,10-13H2,1-6H3/b14-7+/t15-,18-,19+,20+,21+,22-,23-,25+,26+,27-,28+,29-/m1/s1
InChIKey: QSTDMNRGSLDDJV-ZWDVYROGSA-N
DeepSMILES: C/C=C/C=O)O[C@@H][C@H]O[C@@H][C@@][C@H]6[C@@]C)[C@@H]C[C@@H][C@H]O5)OC=C5)))))))[C@H]C)C[C@@H]6OC=O)C))))))))[C@@]C6)OC3))))OC=O)C)))))))))\C
Scaffold Graph/Node/Bond level: C1=CC2CC(C3CCCC45COC(CC34)CC53CO3)OC2O1
Scaffold Graph/Node level: C1CC(C2CC3CCOC3O2)C2CC3CC4(CO4)C2(C1)CO3
Scaffold Graph level: C1CC2CC(C3CCCC45CCC(CC34)CC53CC3)CC2C1
Functional groups: C/C=C(\C)C(=O)OC; CC(=O)O[C@H](C)OC; CO[C@H]1CC=CO1; CC(=O)OC; C[C@@]1(C)CO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Tricarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Colensane and Clerodane diterpenoids
Synonymous chemical names:
jodrellin t, Jodrellin T
External chemical identifiers:
CID:CID_102056204; ZINC:ZINC000255261548
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Jodrellin T
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 546.61
Log P RDKit 3.18
Topological polar surface area (Å2) RDKit 119.12
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.41
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.76
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 4
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Jodrellin T
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 0.220108
Jodrellin T
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 -7.33
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