Anastatin A
PubChem CID: 10134240
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| Compound Synonyms | ANASTATIN A, (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzofuro[3,2-g]chromen-4-one, (2S)-2,3-Dihydro-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-Benzofuro[3,2-g]-1-benzopyran-4-one, (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-(1)benzofuro(3,2-g)chromen-4-one, CHEMBL9167, CHEBI:187746, LMPK12140273, (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzouro[3,2-g]chromen-4-one, 571186-32-8 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzofuro[3,2-g]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBSPNTHFWOUQFX-HNNXBMFYSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -5.04 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.958 |
| Compound Name | Anastatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.003226057142857 |
| Inchi | InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C(=C3C4=CC(=C(C=C4OC3=C2)O)O)O)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all