5,7-dihydroxy-2-[7-hydroxy-2-nonyl-3-[(E)-3-oxododec-1-enyl]-1-benzofuran-4-yl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 145957617
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| Compound Synonyms | CHEMBL4159599 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-[7-hydroxy-2-nonyl-3-[(E)-3-oxododec-1-enyl]-1-benzofuran-4-yl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C44H58O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJHROORTIXBNAF-XOLMLZSGSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.723 |
| Rotatable Bond Count | 22.0 |
| Logd | 4.617 |
| Compound Name | 5,7-dihydroxy-2-[7-hydroxy-2-nonyl-3-[(E)-3-oxododec-1-enyl]-1-benzofuran-4-yl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.388 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.34036366666667 |
| Inchi | InChI=1S/C44H58O13/c1-3-5-7-9-11-13-15-17-26(46)19-20-28-32(18-16-14-12-10-8-6-4-2)54-42-30(48)22-21-29(35(28)42)41-43(38(51)36-31(49)23-27(47)24-33(36)55-41)57-44-40(53)39(52)37(50)34(25-45)56-44/h19-24,34,37,39-40,44-45,47-50,52-53H,3-18,25H2,1-2H3/b20-19+/t34-,37+,39+,40-,44+/m1/s1 |
| Smiles | CCCCCCCCCC1=C(C2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)/C=C/C(=O)CCCCCCCCC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients