(4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one
PubChem CID: 71661208
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| Compound Synonyms | CHEMBL2316619 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKZBEMDOKOHIFM-BIGSBDRZSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.105 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.989 |
| Compound Name | (4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.327809363636365 |
| Inchi | InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all