Chavibetol
PubChem CID: 596375
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| Compound Synonyms | Chavibetol, 501-19-9, m-Eugenol, 5-Allyl-2-methoxyphenol, 2-methoxy-5-prop-2-enyl-phenol, 2-methoxy-5-prop-2-enylphenol, Phenol, 5-allyl-2-methoxy-, UNII-OE7NQ16G4D, OE7NQ16G4D, 2-methoxy-5-(prop-2-en-1-yl)phenol, 3-hydroxy-4-methoxyallylbenzene, 2-Methoxy-5-(2-propenyl)phenol, 3-Allyl-6-methoxyphenol, Phenol, 2-methoxy-5-(2-propenyl)-, DTXSID70198206, 3-ALLYL-6-METHOXY PHENOL, 1-METHOXY-2-HYDROXY-4-ALLYLBENZENE, 5-allyl-2-methoxy-phenol, 5-Allyl-2-methoxyphenol #, phenol, 3-allyl-6-methoxy-, SCHEMBL901503, CHEMBL259093, DTXCID60120697, CHEBI:167418, BBL028696, STL371291, AKOS006243252, VS-08911, CS-0331965, NS00123832, Q2961728, Z56778513 |
|---|---|
| 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=CCcccccc6)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 | 145.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-5-prop-2-enylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPBVQXIMTZKSBA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.354 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.494 |
| Synonyms | 5-allyl-2-methoxyphenol, chavibetol |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | Chavibetol |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4601648 |
| Inchi | InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3 |
| Smiles | COC1=C(C=C(C=C1)CC=C)O |
| Nring | 1.0 |
| 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 Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698139 - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10995271 - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10995271 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611 - 6. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 8. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067