Spiromentin B
PubChem CID: 14426699
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| Compound Synonyms | Spiromentin b, (2'R)-2'-((1S)-1-hydroxyethyl)-4,7-bis(4-hydroxyphenyl)spiro(1,3-benzodioxole-2,5'-2H-furan)-5,6-dione, (2'R)-2'-[(1S)-1-hydroxyethyl]-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,5'-2H-furan]-5,6-dione, CHEBI:204310, (2'R)-2'-[(1S)-1-hydroxyethyl]-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,5'-2H-uran]-5,6-dione |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2'R)-2'-[(1S)-1-hydroxyethyl]-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,5'-2H-furan]-5,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWXXFVNOBDKETB-YVEFUNNKSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.201 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.017 |
| Compound Name | Spiromentin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.866480000000001 |
| Inchi | InChI=1S/C24H18O8/c1-12(25)17-10-11-24(30-17)31-22-18(13-2-6-15(26)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(27)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m0/s1 |
| Smiles | C[C@@H]([C@H]1C=CC2(O1)OC3=C(C(=O)C(=O)C(=C3O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients