IMPPAT Phytochemical information: 
Ilelatifol D
Ilelatifol D
Summary

SMILES: C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)C[C@@H](O)[C@@H](C1(C)C)O)OC3=O
InChI: InChI=1S/C30H46O4/c1-17-8-12-29-15-14-28(7)27(6)11-9-20-25(3,4)23(32)19(31)16-26(20,5)21(27)10-13-30(28,34-24(29)33)22(29)18(17)2/h10,13,17-23,31-32H,8-9,11-12,14-16H2,1-7H3/t17-,18+,19-,20+,21-,22-,23+,26+,27-,28+,29+,30+/m1/s1
InChIKey: MFKDWUVVBCMPAJ-QKVAXZNZSA-N
DeepSMILES: C[C@@H]CC[C@@][C@@H][C@H]6C))[C@]C=C[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))OC5=O
Scaffold Graph/Node/Bond level: O=C1OC23C=CC4C5CCCCC5CCC4C2CCC12CCCCC23
Scaffold Graph/Node level: OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23
Scaffold Graph level: CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23
Functional groups: COC(=O)C; CC=CC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Ursane and Taraxastane triterpenoids
Synonymous chemical names:
ilelatifol d
External chemical identifiers:
CID:CID_102572108
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ilelatifol D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 470.69
Log P RDKit 5.51
Topological polar surface area (Å2) RDKit 66.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 27
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Ilelatifol D
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 2
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 0.361782
Ilelatifol D
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly 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 -4.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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