(2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 73355595
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2437376, BDBM50267183 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.4 |
| Molecular Formula | C25H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSUQUSVBOASRIA-QHCPKHFHSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.497 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.551 |
| Compound Name | (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.771176696551724 |
| Inchi | InChI=1S/C25H26O4/c1-15(2)5-7-18-20(26)9-8-19-21(27)14-23(28-24(18)19)16-6-10-22-17(13-16)11-12-25(3,4)29-22/h5-6,8-13,23,26H,7,14H2,1-4H3/t23-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients