[(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 156013370
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| Compound Synonyms | CHEMBL4639409, BDBM50537871 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C30H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRCBLTQKNKWOSG-YVNDVNPZSA-N |
| Fcsp3 | 0.2333333333333333 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 582.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.150202457142859 |
| Inchi | InChI=1S/C30H30O12/c1-39-23-12-17(5-10-21(23)34)6-11-25(36)41-29-26(37)24(15-31)40-30(27(29)38)42-28-18(13-20(33)14-22(28)35)7-2-16-3-8-19(32)9-4-16/h2-14,24,26-27,29-35,37-38H,15H2,1H3/b7-2+,11-6+/t24-,26-,27-,29+,30+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=C(C=C(C=C3O)O)/C=C/C4=CC=C(C=C4)O)CO)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients