Methyl 3,4-dicaffeoylquinate
PubChem CID: 91666355
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| Compound Synonyms | Methyl 3,4-dicaffeoylquinate, CHEBI:85153, methyl 3-caffeoyl-4-feruloylquinate, methyl 3-O-caffeoyl-4-O-feruloylquinate, Q27158364, methyl (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | True |
| Molecular Formula | C27H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTLCSWCXZWROFK-XKHJDCLGSA-N |
| Fcsp3 | 0.2962962962962963 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Methyl 3,4-dicaffeoylquinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 544.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.09104810769231 |
| Inchi | InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5+,10-6+/t20-,22-,25+,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H](C[C@@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients