[(E)-3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 145740480
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| Compound Synonyms | CHEMBL4218808 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E)-3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C38H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXHQDOXKUWAPCH-DLGGQGIXSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.464 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.074 |
| Compound Name | [(E)-3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.050457979591838 |
| Inchi | InChI=1S/C38H36O11/c1-45-33-23-28(12-17-31(33)41)38(44)35(24-48-37(43)20-11-26-7-15-30(40)16-8-26)49-32-18-9-27(22-34(32)46-2)4-3-21-47-36(42)19-10-25-5-13-29(39)14-6-25/h3-20,22-23,35,38-41,44H,21,24H2,1-2H3/b4-3+,19-10+,20-11-/t35-,38-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=C(C=C2)O)O[C@@H](COC(=O)/C=C\C3=CC=C(C=C3)O)[C@H](C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sageretia Theezans (Plant) Rel Props:Source_db:cmaup_ingredients