bitalin A-12-O-beta-D-glucopyranoside
PubChem CID: 11079427
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| Compound Synonyms | bitalin A-12-O-beta-D-glucopyranoside, 1-[(2S)-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone, 12-HTG cpd, CHEMBL483639 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(2S)-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C19H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TTWVIHLNMJFBMC-SWAOIJHYSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 6.0 |
| Compound Name | bitalin A-12-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 380.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0109810444444456 |
| Inchi | InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3/t14-,15+,16+,17-,18+,19+/m0/s1 |
| Smiles | CC(=O)C1=CC2=C(C=C1)O[C@@H](C2)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients