Atratoglaucoside B
PubChem CID: 44584777
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| Compound Synonyms | ATRATOGLAUCOSIDE B, CHEMBL447384 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (4S,5R,8S,13S,16S,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-diene-14,21-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C42H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFGOAZVLUCHIET-RCNJCETOSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.277 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.743 |
| Compound Name | Atratoglaucoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6838404 |
| Inchi | InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3/t19-,20+,21-,23+,24+,26+,27+,28+,29-,30+,31+,32-,33-,34-,35+,36-,37-,40+,41+,42-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)O)O[C@H]4CC[C@@]5([C@H]6CC=C7[C@@H]8[C@@H](CO[C@@]8(OC7=O)C)OC(=O)[C@H]6CC=C5C4)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients