Sarisan
PubChem CID: 95289
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| Compound Synonyms | Sarisan, 18607-93-7, 1,3-Benzodioxole, 5-methoxy-6-(2-propenyl)-, 5-methoxy-6-prop-2-enyl-1,3-benzodioxole, CWL14ZQ19X, 5-allyl-6-methoxybenzo[d][1,3]dioxole, 1-Allyl-2-methoxy-4,5-(methylenedioxy)benzene, NSC-27868, NSC-44848, Benzene, 1-allyl-2-methoxy-4,5-methylenedioxy, 5-methoxy-6-(prop-2-en-1-yl)-1,3-dioxaindane, AC1L3TZ6, AC1Q6ZU6, asaricin, 1-allyl-2-methoxy-4,5-methylenedioxybenzene, 4-Methoxysafrole, NSC 27868, starbld0000864, AI3-31217, UNII-CWL14ZQ19X, CHEBI:9031, CHEMBL5403675, SCHEMBL14552371, DTXSID10171851, FYRHTIWFKXZWAD-UHFFFAOYSA-N, 2-allyl-4,5-methylenedioxyanisole, NSC27868, NSC44848, TAA60793, 5-allyl-6-methoxy-1,3-benzodioxole, AKOS040753939, 5-methoxy-6-(2-propenyl)-1,3-benzodioxole, NS00121512, 5-METHOXY-6-(2'-PROPENYL)BENZODIOXOLE, EN300-6746525, Q27108222, 5-METHOXY-6-(2-PROPEN-1-YL)-1,3-BENZODIOXOLE, Z2182005509, 1,3-BENZODIOXOLE, 5-METHOXY-6-(2-PROPEN-1-YL)-, BENZENE, 1-ALLYL-2-METHOXY-4,5-(METHYLENEDIOXY)- |
|---|---|
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccOCOc5cc9OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzodioxoles |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-6-prop-2-enyl-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYRHTIWFKXZWAD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.854 |
| Synonyms | asaricin, sarisan, sarisan (1-allyl-2-methoxy-4,5-methylenedioxybenzene) |
| Esol Class | Soluble |
| Functional Groups | C=CC, c1cOCO1, cOC |
| Compound Name | Sarisan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| 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 | -2.902269657142857 |
| Inchi | InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3 |
| Smiles | COC1=CC2=C(C=C1CC=C)OCO2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Episcopale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Asarum Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19507874 - 14. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19507874 - 15. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9780387706375 - 17. Outgoing r'ship
FOUND_INto/from Magnolia Kingii (Plant) Rel Props:Reference:ISBN:9770972795006 - 18. Outgoing r'ship
FOUND_INto/from Magnolia Montana (Plant) Rel Props:Reference:ISBN:9788172362461 - 19. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1369 - 22. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Rubus Trifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all