7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID: 57399533
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| Compound Synonyms | CHEMBL1945737 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C30H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIOFFAMWIKGCQE-GYXGAVCMSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.08 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.43 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.591441093617025 |
| Inchi | InChI=1S/C30H36O17/c1-39-14-6-16(41-3)15(40-2)5-12(14)13-8-43-17-7-18(26(42-4)23(34)20(17)21(13)32)46-28-25(36)24(35)22(33)19(47-28)9-44-29-27(37)30(38,10-31)11-45-29/h5-8,19,22,24-25,27-29,31,33-38H,9-11H2,1-4H3/t19-,22-,24+,25-,27+,28-,29-,30-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all