4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)-
PubChem CID: 158031
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| Compound Synonyms | 82051-52-3, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)-, CHEMBL4161011, DTXSID20231551, (2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one, DTXCID50154042, (S)-5,7-Dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethylchroman-4-one, (2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one, BDBM50278270 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQXKAIKFJZYCKC-AWEZNQCLSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.082 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.431 |
| Compound Name | 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0727832 |
| Inchi | InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-6-10(23-3)4-5-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)OC)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients