3-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one
PubChem CID: 162966284
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCVDLJXIVVGRBZ-INIZCTEOSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.453 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.681 |
| Compound Name | 3-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.693131918518519 |
| Inchi | InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3/t16-/m0/s1 |
| Smiles | CC1([C@H](CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients