(-)-Verminoside
PubChem CID: 44566580
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| Compound Synonyms | (-)-verminoside, CHEMBL518234 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6R,10S)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | True |
| Molecular Formula | C23H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXCDUCNFVJPFNW-KKURNSLISA-N |
| Fcsp3 | 0.5652173913043478 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (-)-Verminoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8584401428571435 |
| Inchi | InChI=1S/C23H28O12/c24-8-14-16(28)17(29)18(30)22(33-14)34-21-15-11(4-6-32-21)19(20-23(15,9-25)35-20)31-5-3-10-1-2-12(26)13(27)7-10/h1-7,11,14-22,24-30H,8-9H2/b5-3+/t11-,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@]2(O3)CO)O/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Personatum (Plant) Rel Props:Source_db:cmaup_ingredients