(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162918556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGDJCLDVQNXSOE-VIXPXWHPSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.282 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.42 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6252438105263165 |
| Inchi | InChI=1S/C27H34O11/c1-12(2)4-9-15-16(36-27-24(34)22(32)20(30)18(11-28)37-27)10-17(35-3)19-21(31)23(33)25(38-26(15)19)13-5-7-14(29)8-6-13/h4-8,10,18,20-25,27-34H,9,11H2,1-3H3/t18-,20-,21+,22+,23+,24-,25-,27-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)[C@@H]([C@@H]([C@H](O2)C4=CC=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients