(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 162966227
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 | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGBAIPUTDBEARD-VQTJNVASSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.522 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.794 |
| Compound Name | (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.304822857142858 |
| Inchi | InChI=1S/C21H22O7/c1-10(2)4-6-12-14(23)9-15(24)17-18(25)19(26)20(28-21(12)17)11-5-7-13(22)16(8-11)27-3/h4-5,7-9,19-20,22-24,26H,6H2,1-3H3/t19-,20+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients