2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
PubChem CID: 162992753
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBSPOAXOBIRHSH-METSEGQJSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.304 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.347 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9153296000000006 |
| Inchi | InChI=1S/C22H22O10/c23-8-10-4-18(21(29)22(30)20(10)28)31-11-5-14(26)19-15(27)7-16(32-17(19)6-11)9-1-2-12(24)13(25)3-9/h1-3,5-7,10,18,20-26,28-30H,4,8H2/t10-,18-,20-,21+,22+/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratozamia Kuesteriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Source_db:cmaup_ingredients