[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 44429744
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| Compound Synonyms | CHEMBL233697 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| 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-hydroxy-3-methoxyphenyl)-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 | 5.2 |
| Molecular Formula | C40H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZLBGVNPBMPJNW-KXNNMBPQSA-N |
| Fcsp3 | 0.175 |
| Logs | -4.36 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.496 |
| Compound Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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 | 738.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 738.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.749131303703706 |
| Inchi | InChI=1S/C40H34O14/c1-49-31-17-24(11-14-27(31)42)30-20-29(44)36-28(43)18-26(19-32(36)52-30)51-40-38(48)39(54-35(46)16-10-23-7-12-25(41)13-8-23)37(47)33(53-40)21-50-34(45)15-9-22-5-3-2-4-6-22/h2-20,33,37-43,47-48H,21H2,1H3/b15-9+,16-10+/t33-,37-,38-,39+,40-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=CC=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)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