(S)-5,7-Dihydroxy-2-(2,2,9,9-Tetramethyl-2,9-Dihydropyrano[3,2-H]Chromen-5-Yl)Chroman-4-One
PubChem CID: 44589108
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| Compound Synonyms | CHEMBL458360, (S)-5,7-dihydroxy-2-(2,2,9,9-tetramethyl-2,9-dihydropyrano[3,2-h]chromen-5-yl)chroman-4-one, (2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano(3,2-h)chromen-5-yl)-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano[3,2-h]chromen-5-yl)-2,3-dihydrochromen-4-one, (S)-5,7-Dihydroxy-2-(2,2,9,9-Tetramethyl-2,9-Dihydropyrano(3,2-H)Chromen-5-Yl)Chroman-4-One, BDBM50274834 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano[3,2-h]chromen-5-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDKFYPKEQKRWHD-IBGZPJMESA-N |
| Fcsp3 | 0.32 |
| Logs | -3.201 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.753 |
| Compound Name | (S)-5,7-Dihydroxy-2-(2,2,9,9-Tetramethyl-2,9-Dihydropyrano[3,2-H]Chromen-5-Yl)Chroman-4-One |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.559009812903227 |
| Inchi | InChI=1S/C25H24O6/c1-24(2)7-5-13-9-16(15-6-8-25(3,4)31-23(15)22(13)30-24)19-12-18(28)21-17(27)10-14(26)11-20(21)29-19/h5-11,19,26-27H,12H2,1-4H3/t19-/m0/s1 |
| Smiles | CC1(C=CC2=CC(=C3C=CC(OC3=C2O1)(C)C)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)C |
| Nring | 5.0 |
| 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