(3S)-3,5,7-trihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-chromen-4-one
PubChem CID: 44446903
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| Compound Synonyms | CHEMBL252641 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S)-3,5,7-trihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPHUIXUWWQSYED-MRXNPFEDSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.153 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.128 |
| Compound Name | (3S)-3,5,7-trihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.176229156521739 |
| Inchi | InChI=1S/C16H14O7/c1-22-9-2-3-10(11(18)6-9)16(21)7-23-13-5-8(17)4-12(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3/t16-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1)[C@@]2(COC3=CC(=CC(=C3C2=O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all