(9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one
PubChem CID: 49768587
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| Compound Synonyms | Erysenegalensein O, C25H26O7, (9S)-3-(2,4-Dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one, (9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQBGDCHSWUNTQC-IBGZPJMESA-N |
| Fcsp3 | 0.32 |
| Logs | -2.613 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.965 |
| Compound Name | (9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1308512 |
| Inchi | InChI=1S/C25H26O7/c1-12(2)5-7-15-21(29)20-22(30)17(14-8-6-13(26)9-18(14)27)11-31-24(20)16-10-19(28)25(3,4)32-23(15)16/h5-6,8-9,11,19,26-29H,7,10H2,1-4H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)C[C@@H](C(O2)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients