IMPPAT Phytochemical information: 
Myricadiol
Myricadiol
Summary

SMILES: OC[C@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
InChI: InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey: RJAKLUPHSBOQNU-GCHNNGBASA-N
DeepSMILES: OC[C@@]CC=C[C@@][C@@H]6CCCC%10))C)C))))C)CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O
Scaffold Graph/Node/Bond level: C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Functional groups: CO; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesterterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Taraxerane triterpenoids
Synonymous chemical names:
Myricadiol, myricadiol, myricardiol, Myricardiol
External chemical identifiers:
CID:CID_3084282; ZINC:ZINC000005424862; FDASRS:89VO0CMD4F; SureChEMBL:SCHEMBL4202103; MolPort-035-706-408
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Myricadiol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 442.73
Log P RDKit 7.14
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
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 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Myricadiol
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 0.423598
Myricadiol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -3.39
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 No