Dracotanoside B
PubChem CID: 45273475
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| Compound Synonyms | dracotanoside B, ((2R,3S,4S,5R,6S)-6-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-(4-((10R)-6-oxo-1-((E)-3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-10-yl)phenoxy)oxan-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl benzoate, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(10R)-6-oxo-1-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-10-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate, CHEMBL553926, 1165808-44-5 |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(10R)-6-oxo-1-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-10-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C44H55N3O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLZPNUFTRKCSRX-RYDMIBJOSA-N |
| Fcsp3 | 0.4772727272727273 |
| Logs | -3.896 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.121 |
| Compound Name | Dracotanoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 833.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 833.373 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 833.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.442078400000005 |
| Inchi | InChI=1S/C44H55N3O13/c1-27-36(50)39(53)41(60-43-40(54)38(52)37(51)33(59-43)26-56-42(55)30-12-6-3-7-13-30)44(57-27)58-31-18-16-29(17-19-31)32-14-8-24-47(25-9-22-46-34(48)21-23-45-32)35(49)20-15-28-10-4-2-5-11-28/h2-7,10-13,15-20,27,32-33,36-41,43-45,50-54H,8-9,14,21-26H2,1H3,(H,46,48)/b20-15+/t27-,32+,33+,36-,37+,38-,39+,40+,41+,43-,44-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[C@H]3CCCN(CCCNC(=O)CCN3)C(=O)/C=C/C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients