1-Caffeoylquinic acid
PubChem CID: 10155076
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| Compound Synonyms | 1-Caffeoylquinic acid, 1241-87-8, 1-O-caffeoylquinic acid, trans-1-o-Caffeoylquinic acid, 928005-87-2, 1-Cqa, 8WO78APH4R, NPLC-0528, (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate), Cyclohexanecarboxylic acid, 1-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-, Quinic acid, 1-caffeoyl-, UNII-8WO78APH4R, Quinic acid, 1-caffeoyl-, E-, SCHEMBL18180785, ACon1_000282, 1-O-(trans-caffeoyl)quinic acid, CHEBI:136555, DTXSID001308334, HY-N0460, AKOS025402172, AKOS040760125, AC-6023, FC73815, NCGC00180712-01, MS-25508, PD125742, CS-0008987, 2848CBC5-0661-43ED-9EB3-3CDD3AB3BCCD, Q27271129, 797FE6FE-1329-4C90-9B0E-B583676AD409, (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid, CYCLOHEXANECARBOXYLIC ACID, 1-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-, Cyclohexanecarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-, CYCLOHEXANECARBOXYLIC ACID, 1-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-, Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, (1a,3R,4a,5R),Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate),Cinnamic acid, 3,4-dihydroxy-, (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester, NCGC00180712-02!(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=COCC[C@@H]O)C[C@@H]C6)O))O))))C=O)O))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWTUHAXUUFROTF-AVXJPILUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -3.819 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.791 |
| Synonyms | 1-caffeoyl-quinic acid, 1-caffeoylquinic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cO |
| Compound Name | 1-Caffeoylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6197282000000004 |
| Inchi | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 3.0 |
| 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 Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pyrrosia Petiolosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150