1,4-Dicaffeylquinic acid
PubChem CID: 5316647
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| Compound Synonyms | MLS000736925, 1,4-Dicaffeylquinic acid, SMR000528430, 1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid, 1182-34-9, CHEMBL1966984, BDBM87457, cid_5316647, HMS2860I12, AKOS015896849, LS-15106, NS00023804, 1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-3,5-dihydroxy-cyclohexanecarboxylic acid, 1,4-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-3,5-dihydroxy-1-cyclohexanecarboxylic acid, 1,4-BIS[[(2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOYL]OXY]-3,5-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID, 1,4-bis[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy]-3,5-bis(oxidanyl)cyclohexane-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q27686, P14618, Q9F4F7, Q9Y468, P28482, Q8I2J3, P10253, P07711, P06746, O75164, Q96KQ7, O95149, Q9UNA4, Q9Y253, Q9UBT6, Q13671, O94925, Q57TT1, O96028, P27695, P04608 |
| Iupac Name | 1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT48, NPT52, NPT864, NPT282, NPT60, NPT59, NPT4675 |
| Xlogp | 1.5 |
| Molecular Formula | C25H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYXQRCXQQWUFQV-FCXRPNKRSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.592 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.142 |
| Compound Name | 1,4-Dicaffeylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.645621000000001 |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+ |
| Smiles | C1C(C(C(CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all