IMPPAT Phytochemical information: 
Lyclavatol
Lyclavatol
Summary

SMILES: O[C@H]1CC[C@@H]2[C@]([C@H]1CC[C@H]1[C@@H](O)CC[C@@H]3[C@]1(C)CC[C@H](C3(C)C)O)(C)CC[C@H](C2(C)C)O
InChI: InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1
InChIKey: AGTWEFWCYVDEIC-CTUPTTDZSA-N
DeepSMILES: O[C@H]CC[C@@H][C@][C@H]6CC[C@H][C@@H]O)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)CC[C@H]C6C)C))O
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21
Scaffold Graph/Node level: C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21
Scaffold Graph level: C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Onocerane triterpenoids
Synonymous chemical names:
Lyclavatol, lyclavatol
External chemical identifiers:
CID:CID_11633800; ZINC:ZINC000035971781
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Lyclavatol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 450.7
Log P RDKit 4.92
Topological polar surface area (Å2) RDKit 80.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.36
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 1
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
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 4
Lyclavatol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
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 0.492154
Lyclavatol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -5.41
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