7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID: 57396079
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| Compound Synonyms | CHEMBL1945733 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Is Pains | False |
| Molecular Formula | C32H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKLMBUIIPNQRLI-DJSJNSIOSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.206 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 710.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 710.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7722556000000043 |
| Inchi | InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31-,32+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients