Isouvarinol
PubChem CID: 42607863
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| Compound Synonyms | Isouvarinol, (S)-5,7-Dihydroxy-6-(2-hydroxybenzyl)-8-(2x2-hydroxybenzyl)flavanone, (2S)-5,7-dihydroxy-8-((2-hydroxy-5-((2-hydroxyphenyl)methyl)phenyl)methyl)-6-((2-hydroxyphenyl)methyl)-2-phenyl-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one, LMPK12140151, 152841-80-0 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C36H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDXLBYLYYIFYFC-YTTGMZPUSA-N |
| Fcsp3 | 0.1388888888888889 |
| Logs | -4.039 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.579 |
| Compound Name | Isouvarinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.144178869767446 |
| Inchi | InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-27-34(41)26(18-24-11-5-7-13-29(24)38)35(42)33-31(40)20-32(43-36(27)33)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C(=C(C(=C2C1=O)O)CC3=CC=CC=C3O)O)CC4=C(C=CC(=C4)CC5=CC=CC=C5O)O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients