1,3-Dicaffeoylquinate
PubChem CID: 51399539
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| Compound Synonyms | 1,3-dicaffeoylquinate, 1,5-dicaffeoylquinate, CHEBI:86332, Q27159085, (1R,3R,4S,5R)-1,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | YDDUMTOHNYZQPO-RVXRWRFUSA-M |
| Fcsp3 | 0.24 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Compound Name | 1,3-Dicaffeoylquinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 515.119 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 515.119 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 515.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -4.2000714000000015 |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C25H23O12- |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients