Illicinole
PubChem CID: 16729375
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Illicinole, 5-allyl-6-(3-methylbut-2-enoxy)-1,3-benzodioxole, 1,3-Benzodioxole, 5-[(3-methyl-2-butenyl)oxy]-6-(2-propenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | C=CCcccOCOc5cc9OCC=CC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3-methylbut-2-enoxy)-6-prop-2-enyl-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVLUSCHAEWICMZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.492 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.154 |
| Synonyms | illicinole |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, c1cOCO1, cOC |
| Compound Name | Illicinole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.980163866666666 |
| Inchi | InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3 |
| Smiles | CC(=CCOC1=CC2=C(C=C1CC=C)OCO2)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all