Chushizisin E
PubChem CID: 44188450
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| Compound Synonyms | CHUSHIZISIN E, 4-((2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)phenol, 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenol, CHEMBL571673, 1142925-34-5 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LLBVZGBPQIMZCG-FUHWJXTLSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Chushizisin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.191656000000001 |
| Inchi | InChI=1S/C19H22O5/c1-23-17-10-12(3-2-8-20)9-15-16(11-21)18(24-19(15)17)13-4-6-14(22)7-5-13/h4-7,9-10,16,18,20-22H,2-3,8,11H2,1H3/t16-,18+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC=C(C=C3)O)CCCO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all