Isochamuvaritin
PubChem CID: 10411554
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| Compound Synonyms | Isochamuvaritin, CHEBI:66092, 1-[1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl]-3-phenylpropan-1-one, 1-[1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-9H-xanthen-4-yl]-3-phenylpropan-1-one, 1-(1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-9H-xanthen-4-yl)-3-phenylpropan-1-one, 1-(1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl)-3-phenylpropan-1-one, Q27134606, 723302-99-6 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-9H-xanthen-4-yl]-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C29H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBENIJLFKRPAAF-UHFFFAOYSA-N |
| Fcsp3 | 0.1379310344827586 |
| Logs | -4.426 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.767 |
| Compound Name | Isochamuvaritin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.822790141176471 |
| Inchi | InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)22-17-20-11-5-7-13-25(20)34-29(22)26(28(21)33)24(31)15-14-18-8-2-1-3-9-18/h1-13,30,32-33H,14-17H2 |
| Smiles | C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Cincta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients