Caffeic acid methyl ester
PubChem CID: 689075
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| Compound Synonyms | Methyl caffeate, 3843-74-1, Caffeic acid methyl ester, 67667-67-8, methyl 3-(3,4-dihydroxyphenyl)acrylate, (E)-methyl 3-(3,4-dihydroxyphenyl)acrylate, Caffeic acid, methyl ester, METHYLCAFFEATE, methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Methyl 3,4-dihydroxycinnamate, Methyl caffeate acid, UNII-N79173B9HF, CHEBI:6856, methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, N79173B9HF, methyl (2E)-3-(3,4-dihydroxyphenyl)acrylate, CHEMBL17001, methyl-3,4-dihydroxy cinnamate, 142234-81-9, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, methyl (E)-3-(3,4-dihydroxyphenyl)acrylate, (E)-3,4-Dihydroxycinnamic Acid Methyl Ester, Cinnamic acid, 3,4-dihydroxy-, methyl ester, methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate, MFCD00210468, E-Caffeic acid methyl ester, methyl (E)-caffeate, (E)-Methyl3-(3,4-dihydroxyphenyl)acrylate, 3-(3,4-Dihydroxy-phenyl)-acrylic acid methyl ester, (E)-Caffeic acid methyl ester, DTXSID401030290, ALBB-024360, HY-N6005, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (2E)-, AC9787, BDBM50029209, STK523948, AKOS003263230, FM46133, AS-56651, AS-65428, DA-55392, DB-230642, DB-320084, CS-0032054, Methyl 1-(3',4'-Dihydroxyphenyl)Propenate, E80647, Methyl 1-(3'',4''-dihydroxyphenyl)propenate, A824271, Q6823935, (E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid methyl ester, methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate, (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid methyl ester, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (E)-, Methyl 3,4-dihydroxycinnamate, Caffeic acid methyl ester, 3,4-Dihydroxycinnamic acid methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, P47199, n.a., P02766, A0A0C7ACN7, P05067 |
| Iupac Name | methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT77, NPT78 |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCNYGKNIVPVPPX-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -1.27 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.979 |
| Synonyms | caffeic acid methyl ester, methyl caffeate, methyl esters of caffeic acid |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Caffeic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| 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 | -2.095496057142857 |
| Inchi | InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ |
| Smiles | COC(=O)/C=C/C1=CC(=C(C=C1)O)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 Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12377235 - 5. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Adenia Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Anaphalis Araneosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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FOUND_INto/from Boehmeria Nivea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042114 - 31. Outgoing r'ship
FOUND_INto/from Crotalaria Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Croton Poilanei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Dasymaschalon Sootepense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Dictyoloma Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Episcia Cupreata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788185042114 - 39. Outgoing r'ship
FOUND_INto/from Euonymus Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Felicia Erigeroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
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FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
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FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
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FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
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FOUND_INto/from Jasonia Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
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FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Lupinus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Lygodium Flexuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
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FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Othonna Sedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
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FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Phellodendron Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Polygonum Perfoliatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 73. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Ranzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Rothmannia Wittii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
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FOUND_INto/from Strychnos Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
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FOUND_INto/from Vernonia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
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