Angoluvarin
PubChem CID: 639275
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| Compound Synonyms | Angoluvarin, LMPK12120471, 1-{2,4-dihydroxy-3-[2-hydroxy-5-(2-hydroxybenzyl)benzyl]-6-methoxyphenyl}-3-phenylpropan-1-one, 1-propanone, 1-[2,4-dihydroxy-3-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-methoxyphenyl]-3-phenyl-, InChI=1/C30H28O6/c1-36-28-18-27(34)23(30(35)29(28)26(33)14-11-19-7-3-2-4-8-19)17-22-16-20(12-13-25(22)32)15-21-9-5-6-10-24(21)31/h2-10,12-13,16,18,31-32,34-35H,11,14-15,17H2,1H |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,4-dihydroxy-3-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-methoxyphenyl]-3-phenylpropan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANKYEGIHRFWHIP-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.61 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.824 |
| Compound Name | Angoluvarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.800730933333334 |
| Inchi | InChI=1S/C30H28O6/c1-36-28-18-27(34)23(30(35)29(28)26(33)14-11-19-7-3-2-4-8-19)17-22-16-20(12-13-25(22)32)15-21-9-5-6-10-24(21)31/h2-10,12-13,16,18,31-32,34-35H,11,14-15,17H2,1H3 |
| Smiles | COC1=C(C(=C(C(=C1)O)CC2=C(C=CC(=C2)CC3=CC=CC=C3O)O)O)C(=O)CCC4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anabasis Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients