Isochlorogenic acid b
PubChem CID: 5927076
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| Compound Synonyms | Isochlorogenic acid b, CHEMBL4532635, SCHEMBL14410470, BDBM50528355, 3,4-Bis[(3,4-dihydroxy-trans-cinnamoyl)oxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid, 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-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 | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | True |
| Molecular Formula | C25H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFCLZKMFXSILNL-FCXRPNKRSA-N |
| Fcsp3 | 0.24 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Isochlorogenic acid b |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.645621000000002 |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+ |
| Smiles | C1C(C(C(CC1(C(=O)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 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients