Desoxycordifoline
PubChem CID: 44585556
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| Compound Synonyms | Desoxycordifoline, CHEMBL453150, C28H30N2O11 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P04150 |
| Iupac Name | 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H30N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APMZCJQXEGDAIT-HPFOYPDHSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.552 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.371 |
| Compound Name | Desoxycordifoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.185 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.767750346341466 |
| Inchi | InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14+,20-,22-,23+,24-,27+,28-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Diderrichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all