Xenognosin
PubChem CID: 5281296
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| Compound Synonyms | xenognosin, Xenognosin A, 76907-79-4, UNII-02F52L203E, Phenol, 4-((2E)-3-(4-hydroxyphenyl)-2-propen-1-yl)-3-methoxy-, 02F52L203E, Phenol, 4-((2E)-3-(4-hydroxyphenyl)-2-propenyl)-3-methoxy-, CHEBI:10075, 4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3-methoxyphenol, 4-[3-(4-Hydroxyphenyl)-2-propenyl]-3-methoxyphenol, 9CI, 4-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-3-methoxyphenol, 4-(3-(4-Hydroxyphenyl)-2-propenyl)-3-methoxyphenol, 9ci, 4-((2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl)-3-methoxyphenol, C08731, 1-(4-hydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)propene, CHEMBL1087026, DTXSID801318553, AKOS030547993, Q27108572 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamoyl phenols |
| Deep Smiles | COcccO)ccc6C/C=C/cccccc6))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Isolated from gum tragacanth. Stress metabolite of pea (Pisum sativum). Xenognosin A is found in pulses and common pea. |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Classyfire Subclass | Cinnamylphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9 |
| Iupac Name | 4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamylphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O3 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOHIEGDVOARVPJ-NSCUHMNNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -3.015 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.465 |
| Synonyms | 1-(4-Hydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)propene, 4-[3-(4-Hydroxyphenyl)-2-propenyl]-3-methoxyphenol, 9CI, 4-[3-(4-Hydroxyphenyl)-2-propenyl]-3-methoxyphenol, 9ci, xenognosin a |
| Substituent Name | Cinnamylphenol, Methoxyphenol, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cO, cOC |
| Compound Name | Xenognosin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9949346210526304 |
| Inchi | InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ |
| Smiles | COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamylphenols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Luvunga Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all