Isochavibetol
PubChem CID: 1781947
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| Compound Synonyms | Isochavibetol, 19784-98-6, 501-20-2, 2-Methoxy-5-(1-propenyl)phenol, 2-methoxy-5-[(E)-prop-1-enyl]phenol, Phenol, 2-methoxy-5-(1-propenyl)-, 2-Methoxy-5-[(E)-1-propenyl]phenol, J6ECE44D0E, (E)-2-Methoxy-5-(prop-1-en-1-yl)phenol, EINECS 207-920-3, 2-METHOXY-5-PROPENYLPHENOL, PHENOL, 2-METHOXY-5-PROPENYL-, 2-methoxy-5-[(1E)-prop-1-en-1-yl]phenol, 2-METHOXY-5-(PROP-1-EN-1-YL)PHENOL, PHENOL, 2-METHOXY-5-(1-PROPEN-1-YL)-, 2-methoxy-5-((E)-prop-1-enyl)phenol, trans-m-Propenyl guaiacol, UNII-J6ECE44D0E, Phenol, 2-methoxy-5-(1E)-1-propenyl-, 2-methoxy-5-prop-1-enylphenol, 2-Methoxy-5-(1E)-1-propen-1-yl, Phenol, 2-methoxy-5-propenyl-, (E)-, Phenol, 2-methoxy-5-(1-propenyl)-, (E)-, STL560852, AKOS022504944, 2-Methoxy-5-[(1E)-1-propenyl]phenol #, A11367, Q27281269, 207-920-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C/C=C/cccccc6)O))OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-5-[(E)-prop-1-enyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHJZSWVADJCBNI-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.131 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.014 |
| Synonyms | isochavibetol |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cO, cOC |
| Compound Name | Isochavibetol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0112647999999997 |
| Inchi | InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+ |
| Smiles | C/C=C/C1=CC(=C(C=C1)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042084