Croweacin
PubChem CID: 5316141
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| Compound Synonyms | Croweacin, WS97V62VOQ, UNII-WS97V62VOQ, 484-34-4, 1,3-Benzodioxole, 4-methoxy-5-(2-propenyl)-, 4-Methoxy-5-(2-propen-1-yl)-1,3-benzodioxole, 1,3-Benzodioxole, 4-methoxy-5-(2-propen-1-yl)-, Benzene, 1-allyl-2-methoxy-3,4-(methylenedioxy)-, 4-methoxy-5-prop-2-enyl-1,3-benzodioxole, SCHEMBL2416220, Q27896935 |
|---|---|
| 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=CCcccccc6OC)))OCO5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-5-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 | VGXJTTXSNPYTSK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.156 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.671 |
| Synonyms | croweacin |
| Esol Class | Soluble |
| Functional Groups | C=CC, c1cOCO1, cOC |
| Compound Name | Croweacin |
| 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/c1-3-4-8-5-6-9-11(10(8)12-2)14-7-13-9/h3,5-6H,1,4,7H2,2H3 |
| Smiles | COC1=C(C=CC2=C1OCO2)CC=C |
| 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 Aconitum Episcopale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750 - 9. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1645047 - 11. Outgoing r'ship
FOUND_INto/from Rubus Trifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all