7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 162846997
Connections displayed (default: 10).
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| Topological Polar Surface Area | 326.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C32H38O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLJZGHVDFHBFQD-MMAFLDDQSA-N |
| Fcsp3 | 0.53125 |
| Logs | -2.774 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.792 |
| Compound Name | 7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.201 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 726.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2269062627451015 |
| Inchi | InChI=1S/C32H38O19/c33-6-14-19(38)22(41)24(43)28(49-14)17-21(40)16-12(37)5-13(10-1-3-11(36)4-2-10)48-26(16)18(29-25(44)23(42)20(39)15(7-34)50-29)27(17)51-31-30(45)32(46,8-35)9-47-31/h1-5,14-15,19-20,22-25,28-31,33-36,38-46H,6-9H2/t14-,15-,19-,20-,22+,23+,24-,25-,28+,29+,30+,31+,32-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC2=C(C(=C3C(=O)C=C(OC3=C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)(CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients