Lanceolin
PubChem CID: 42607572
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| Compound Synonyms | Lanceolin, (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, 1-O-(4-(3-(3,4-Dihydroxyphenyl)acryloyl)-2-methoxy-3-hydroxyphenyl)-b-D-glucopyranose, 1-O-(4-(3-(3,4-Dihydroxyphenyl)acryloyl)-2-methoxy-3-hydroxyphenyl)-I2-D-glucopyranose, 1-O-[4-[3-(3,4-Dihydroxyphenyl)acryloyl]-2-methoxy-3-hydroxyphenyl]-b-D-glucopyranose, 1-O-[4-[3-(3,4-Dihydroxyphenyl)acryloyl]-2-methoxy-3-hydroxyphenyl]-I2-D-glucopyranose, (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-3-methoxy-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-en-1-one, CHEBI:186229, LMPK12120172, 64181-95-9 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKUZBSSFPNODMD-GORDUTHDSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -2.432 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.714 |
| Compound Name | Lanceolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.15021350909091 |
| Inchi | InChI=1S/C22H24O11/c1-31-21-15(32-22-20(30)19(29)18(28)16(9-23)33-22)7-4-11(17(21)27)12(24)5-2-10-3-6-13(25)14(26)8-10/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+ |
| Smiles | COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coreopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients