Methyl chlorogenate
PubChem CID: 6476139
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| Compound Synonyms | Methyl chlorogenate, 3-O-Caffeoylquinic acid methyl ester, 123483-19-2, Chlorogenic acid methyl ester, Methyl 5-o-caffeoylquinate, Chlorogenic acid, methyl ester, UNII-E6GC3KV7JK, E6GC3KV7JK, Chlorogenic methyl ester, 29708-87-0, CHEMBL416955, Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-, Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-, methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate, Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S-(1alpha,3beta,4alpha,5alpha))-, methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate, Methyl Chlorogenic Acid, HY-N4168B, MZNIJRAPCCELQX-AWOKGZDASA-, CHEBI:145094, DTXSID501289036, HY-N4168, BDBM50343049, NSC741645, AKOS037514511, AKOS040763658, FS-7815, NSC-741645, DA-49620, DA-55393, FC177959, CS-0032297, CS-0618388, E80658, G14242, Q27276938, (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester, CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, METHYL ESTER, (1S-(1.ALPHA.,3.BETA.,4.ALPHA.,5.ALPHA.))-, Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-, InChI=1/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1, Methyl (1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylate, Methyl (1S,3R,4R,5R)-3-((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)[C@]O)C[C@@H]O)[C@H][C@@H]C6)OC=O)/C=C/cccccc6)O))O))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P0A7Y4, P05067 |
| Iupac Name | methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZNIJRAPCCELQX-AWOKGZDASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -0.825 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.163 |
| Synonyms | 3-caffeoyl-quinic-acid-methyl-ester |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, c/C=C/C(=O)OC, cO |
| Compound Name | Methyl chlorogenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8354648307692312 |
| Inchi | InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 |
| Smiles | COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alangium Grisolleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cryptocarya Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Uvaria Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Zephyranthes Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all