5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 11542224
Connections displayed (default: 10).
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| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C38H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCAACQQXSMJKAH-VQKKVCIBSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.065 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.299 |
| Compound Name | 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 728.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.731778252830192 |
| Inchi | InChI=1S/C38H32O15/c1-48-19-10-21(41)32-22(42)12-27(50-28(32)11-19)17-5-8-25(49-2)20(9-17)31-29(52-38-36(47)35(46)34(45)30(15-39)53-38)14-24(44)33-23(43)13-26(51-37(31)33)16-3-6-18(40)7-4-16/h3-14,30,34-36,38-41,44-47H,15H2,1-2H3/t30-,34-,35+,36-,38-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients