3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
PubChem CID: 163042420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C28H32O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUKZKBNAVMLXAE-WJIKUVNGSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.212 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.376 |
| Compound Name | 3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.159 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 656.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.480776504347829 |
| Inchi | InChI=1S/C28H32O18/c1-41-24-11(33)5-12-15(18(24)36)19(37)26(23(42-12)8-2-3-9(31)10(32)4-8)46-28-22(40)25(17(35)14(7-30)44-28)45-27-21(39)20(38)16(34)13(6-29)43-27/h2-5,13-14,16-17,20-22,25,27-36,38-40H,6-7H2,1H3/t13-,14-,16-,17-,20+,21-,22-,25+,27+,28+/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients