3,5-Di-O-caffeoylquinic acid methyl ester
PubChem CID: 10075681
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| Compound Synonyms | 159934-13-1, 3,5-Di-O-caffeoylquinic acid methyl ester, Macranthoin G, methyl 3,5-di-O-caffeoyl quinate, CHEBI:66708, 3,5-Dicaffeoylquinic Acid Methyl Ester, CHEMBL463337, methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate, methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate, Me-3,5-diCQA, CHEMBL4125897, HY-N8453, BDBM50163307, MSK168460, AKOS040761072, FS-7144, DA-49513, FD156846, CS-0144283, Q27135330, (1R,2S,3R,5S)-2,5-Dihydroxy-5-(methoxycarbonyl)cyclohexane-1,3-diyl (2E,2'E)-bis(3-(3,4-dihydroxyphenyl)acrylate), 3,5-Di-O-caffeoylquinic methyl estermethyl 3,5-di-O-caffeoyl quinate, 3,5-Dicaffeoylquinic Acid Methyl Ester, methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEBNYMXKXIIGFX-IYVYCCGLSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.178 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.999 |
| Compound Name | 3,5-Di-O-caffeoylquinic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.868172610526318 |
| Inchi | InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1 |
| Smiles | COC(=O)C1(C[C@H](C([C@@H](C1)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 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 Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all