[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 101103837
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C29H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATDQDUQFOZHAOI-KNQMVSAUSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -2.624 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.758 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.801562909090911 |
| Inchi | InChI=1S/C29H32O15/c1-10-26(41-11(2)31)24(38)25(39)29(40-10)44-28-23(37)21(35)18(9-30)43-27(28)20-15(34)8-17-19(22(20)36)14(33)7-16(42-17)12-3-5-13(32)6-4-12/h3-8,10,18,21,23-30,32,34-39H,9H2,1-2H3/t10-,18+,21+,23-,24-,25+,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients