bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
PubChem CID: 11968428
Connections displayed (default: 10).
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| Topological Polar Surface Area | 322.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C47H44O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEINZRDJQQHBJL-UMPXKORQSA-N |
| Fcsp3 | 0.3191489361702128 |
| Logs | -5.168 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.275 |
| Compound Name | bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.232 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 960.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.556939805797105 |
| Inchi | InChI=1S/C47H44O22/c1-60-22-7-3-20(4-8-22)30-15-28(50)38-26(48)11-24(13-32(38)66-30)64-46-44(58)42(56)40(54)34(68-46)18-62-36(52)17-37(53)63-19-35-41(55)43(57)45(59)47(69-35)65-25-12-27(49)39-29(51)16-31(67-33(39)14-25)21-5-9-23(61-2)10-6-21/h3-16,34-35,40-49,54-59H,17-19H2,1-2H3/t34-,35-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC6=CC(=C7C(=C6)OC(=CC7=O)C8=CC=C(C=C8)OC)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients