(3R,4R)-3,5-dihydroxy-7-(4-hydroxyphenyl)-4-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 163017450
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3,5-dihydroxy-7-(4-hydroxyphenyl)-4-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLZWONVOGYYLGJ-WOJBJXKFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.967 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.272 |
| Compound Name | (3R,4R)-3,5-dihydroxy-7-(4-hydroxyphenyl)-4-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5598379428571434 |
| Inchi | InChI=1S/C21H20O7/c1-21(2)20(25)19(26-3)16-14(28-21)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m1/s1 |
| Smiles | CC1([C@@H]([C@@H](C2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Dilatatum (Plant) Rel Props:Source_db:cmaup_ingredients