Abyssinone I
PubChem CID: 442152
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| Compound Synonyms | Abyssinone I, 77263-07-1, (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one, CHEBI:2367, DTXSID50331750, 2-(2',2'-dimethyl chrom-3'-en-6'-yl)-7-hydroxy chroman-4-one, (2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one, C09318, CHEMBL455626, DTXCID00282844, LMPK12140050, Q27105642 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MITHUEHYZARDCT-SFHVURJKSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.641 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.865 |
| Compound Name | Abyssinone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3287320000000005 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all