3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
PubChem CID: 10605046
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 293.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C33H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIFYUPKGGZALHH-YTXTUVRSSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.66 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.264 |
| Compound Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.358509107692312 |
| Inchi | InChI=1S/C33H40O19/c1-11-20(37)24(41)27(44)31(48-11)47-10-18-22(39)25(42)30(52-32-26(43)21(38)16(36)9-46-32)33(50-18)51-29-23(40)19-15(35)7-14(45-2)8-17(19)49-28(29)12-3-5-13(34)6-4-12/h3-8,11,16,18,20-22,24-27,30-39,41-44H,9-10H2,1-2H3/t11-,16+,18+,20-,21-,22+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients