(2S,3S)-4-[(E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
PubChem CID: 95359683
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| Compound Synonyms | AKOS037514725 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S)-4-[(E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C27H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJZQBMQZMKFSRV-WDMOTZMRSA-N |
| Fcsp3 | 0.1481481481481481 |
| Logs | -4.061 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.568 |
| Compound Name | (2S,3S)-4-[(E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.664897461538462 |
| Inchi | InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23-,24+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients