(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 162925455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZXSKZHBJCBTDD-LEWJYISDSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.5 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.006 |
| Compound Name | (2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.522754296551725 |
| Inchi | InChI=1S/C22H24O7/c1-11(2)5-7-13-16(27-3)10-15(24)18-19(25)20(26)21(29-22(13)18)12-6-8-14(23)17(9-12)28-4/h5-6,8-10,20-21,23-24,26H,7H2,1-4H3/t20-,21+/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)OC)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flourensia Riparia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients