Chushizisin H
PubChem CID: 42639662
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| Compound Synonyms | CHUSHIZISIN H, (4-((1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl)oxy-3-methoxyphenyl)-((3S,4R,5S)-4-(hydroxymethyl)-5-(4-hydroxyphenyl)oxolan-3-yl)methanone, [4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-[(3S,4R,5S)-4-(hydroxymethyl)-5-(4-hydroxyphenyl)oxolan-3-yl]methanone, CHEMBL556887, 1142925-37-8 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-[(3S,4R,5S)-4-(hydroxymethyl)-5-(4-hydroxyphenyl)oxolan-3-yl]methanone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C28H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KECSCLSUSLVJDC-ZPZOFPTGSA-N |
| Fcsp3 | 0.3214285714285714 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Chushizisin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 510.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8141418000000002 |
| Inchi | InChI=1S/C28H30O9/c1-35-24-12-18(6-11-23(24)37-25(14-30)27(34)16-2-7-19(31)8-3-16)26(33)22-15-36-28(21(22)13-29)17-4-9-20(32)10-5-17/h2-12,21-22,25,27-32,34H,13-15H2,1H3/t21-,22+,25+,27-,28+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)[C@@H]2CO[C@@H]([C@H]2CO)C3=CC=C(C=C3)O)O[C@H](CO)[C@H](C4=CC=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients