Luzonoside B
PubChem CID: 11387999
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| Compound Synonyms | LUZONOSIDE B, ((1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-((Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-1-yl) 3-methylbutanoate, [(1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate, SCHEMBL420752, CHEMBL504344, 799764-42-4 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C30H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUZLGISBPIEZOX-FSCPBUJOSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.647 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.564 |
| Compound Name | Luzonoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 624.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6847522909090937 |
| Inchi | InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5-/t19-,20-,21+,24-,25-,26+,27-,28+,29-,30-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C\C3=CC=C(C=C3)O)C(=CO1)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all