methyl 2-(3,4-dihydroxyphenyl)-4-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID: 21636278
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3,4-dihydroxyphenyl)-4-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | True |
| Molecular Formula | C29H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAXTXMBBIHBGPZ-UXBLZVDNSA-N |
| Fcsp3 | 0.2068965517241379 |
| Rotatable Bond Count | 11.0 |
| Compound Name | methyl 2-(3,4-dihydroxyphenyl)-4-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 566.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.112171048780491 |
| Inchi | InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+ |
| Smiles | COC(=O)C1C(OC2=C(C=CC(=C12)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients