[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 72707180
Connections displayed (default: 10).
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | True |
| Molecular Formula | C30H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHTHCDNHTBDNHZ-PYQKQGIYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.221 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 638.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0913711333333365 |
| Inchi | InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-3-6-17(31)19(33)11-15)44-29(27(28)39)41-10-9-16-4-7-18(32)20(12-16)40-2/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients