5-hydroxy-3-(4-methoxyphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
PubChem CID: 162987876
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-3-(4-methoxyphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHVGRDMMMLZUJT-FHDYCXBFSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.77 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.761 |
| Compound Name | 5-hydroxy-3-(4-methoxyphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2655032000000004 |
| Inchi | InChI=1S/C23H24O9/c1-30-13-4-2-11(3-5-13)15-10-31-17-8-14(7-16(25)19(17)21(15)27)32-18-6-12(9-24)20(26)23(29)22(18)28/h2-5,7-8,10,12,18,20,22-26,28-29H,6,9H2,1H3/t12-,18-,20-,22+,23+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Inulanthera Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients