CID 14131423
PubChem CID: 14131423
Connections displayed (default: 10).
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| Compound Synonyms | 116709-69-4, (3S)-7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxy-2,3-dihydrochromen-4-one, (S)-5-Methoxy-2,3-dihydro-3alpha-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTJMSWBNEUNNEW-CQSZACIVSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.215 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.413 |
| Compound Name | CID 14131423 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3746758888888895 |
| Inchi | InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C(=CC(=C2)[C@H]3COC4=C(C3=O)C(=CC(=C4)O)OC)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