IMPPAT Phytochemical information: 
Cryptofauronyl acetate

Cryptofauronyl acetate
Summary

SMILES: CC(=O)O[C@@H]1CCC2(C3C1O[C@H](C2)[C@H](C3)C(C)C)C
InChI: InChI=1S/C16H26O3/c1-9(2)11-7-12-15-13(18-10(3)17)5-6-16(12,4)8-14(11)19-15/h9,11-15H,5-8H2,1-4H3/t11-,12?,13-,14-,15?,16?/m1/s1
InChIKey: IHEPBMIPFUVAAE-MIROHHEDSA-N
DeepSMILES: CC=O)O[C@@H]CCCCC6O[C@H]C6)[C@H]C6)CC)C)))))))C
Scaffold Graph/Node/Bond level: C1CC2CC3CCC2C(C1)O3
Scaffold Graph/Node level: C1CC2CC3CCC2C(C1)O3
Scaffold Graph level: C1CC2CC3CCC2C(C1)C3
Functional groups: COC; CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
Synonymous chemical names:
cryptofauronyl acetate
External chemical identifiers:
CID:CID_91747306
Chemical structure download


Cryptofauronyl acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 266.38
Log P RDKit 3.17
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 2
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 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4


Cryptofauronyl acetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.72


Cryptofauronyl acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.50
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 No