Deistelianoside B
PubChem CID: 49799042
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| Compound Synonyms | DEISTELIANOSIDE B, CHEMBL1169840 |
|---|---|
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'S,6R,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C49H76O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBBFDXFFYOWQNF-CTASHREFSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.512 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.761 |
| Compound Name | Deistelianoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1016.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1016.48 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1017.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.564375000000003 |
| Inchi | InChI=1S/C49H76O22/c1-17-14-64-49(42(61)39(17)68-43-36(58)33(55)26(51)15-62-43)18(2)30-28(71-49)13-25-23-8-7-21-11-22(50)12-29(48(21,6)24(23)9-10-47(25,30)5)67-46-41(70-44-37(59)34(56)27(52)16-63-44)40(32(54)20(4)66-46)69-45-38(60)35(57)31(53)19(3)65-45/h7,18-20,22-46,50-61H,1,8-16H2,2-6H3/t18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)O[C@@]19[C@H]([C@H](C(=C)CO9)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all