[(2S)-4-[5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-oxo-4-phenylchromen-6-yl]-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
PubChem CID: 162850283
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-4-[5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-oxo-4-phenylchromen-6-yl]-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C34H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYOCGBKLTMGWME-DKXPKDADSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -4.86 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.754 |
| Compound Name | [(2S)-4-[5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-oxo-4-phenylchromen-6-yl]-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.057535770731709 |
| Inchi | InChI=1S/C34H32O7/c1-21(2)14-16-25-32(38)31(27(35)18-22(3)20-40-28(36)17-15-23-10-6-4-7-11-23)33(39)30-26(19-29(37)41-34(25)30)24-12-8-5-9-13-24/h4-15,17,19,22,38-39H,16,18,20H2,1-3H3/b17-15+/t22-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O)COC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients