(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 163193739
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNPYBALVJUBBHC-QQMAYYJASA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.916 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.37 |
| Compound Name | (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1254228571428575 |
| Inchi | InChI=1S/C21H22O7/c1-11(10-22)3-5-13-19(27-2)9-17(26)20-16(25)8-18(28-21(13)20)12-4-6-14(23)15(24)7-12/h3-4,6-7,9,18,22-24,26H,5,8,10H2,1-2H3/b11-3-/t18-/m0/s1 |
| Smiles | C/C(=C/CC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)OC)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sungpanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients