[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 44429741
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| Compound Synonyms | CHEMBL390638 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42713 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C39H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLRROJNLELUHOS-FTJBIWNASA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.556 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.601 |
| Compound Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.662627938461541 |
| Inchi | InChI=1S/C39H32O13/c40-25-12-6-23(7-13-25)9-17-34(45)52-38-36(46)32(21-48-33(44)16-8-22-4-2-1-3-5-22)51-39(37(38)47)49-27-18-28(42)35-29(43)20-30(50-31(35)19-27)24-10-14-26(41)15-11-24/h1-20,32,36-42,46-47H,21H2/b16-8+,17-9+/t32-,36-,37-,38+,39-/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all