(2S)-2-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 163061217
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C30H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFDQNMIAAIPYCU-PEFZTMPWSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -0.866 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.438 |
| Compound Name | (2S)-2-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5470623702127697 |
| Inchi | InChI=1S/C30H36O17/c1-39-27-17(7-16-20(28(27)40-2)12(32)6-14(44-16)11-3-4-13-15(5-11)43-10-42-13)45-30-26(38)24(36)22(34)19(47-30)9-41-29-25(37)23(35)21(33)18(8-31)46-29/h3-5,7,14,18-19,21-26,29-31,33-38H,6,8-10H2,1-2H3/t14-,18+,19+,21+,22+,23-,24-,25+,26+,29+,30+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prismatomeris Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients