Naucleofficine A
PubChem CID: 24850489
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| Compound Synonyms | NAUCLEOFFICINE A, 3-(hydroxymethyl)-2-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-2-en-2-yl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-4-one, 3-(hydroxymethyl)-2-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-4-one, CHEMBL1173137, 1023699-66-2 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(hydroxymethyl)-2-[(E)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C26H30N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRSKCXMPZFQFCK-SFNGLVGDSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.681 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.785 |
| Compound Name | Naucleofficine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.2 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9520317333333352 |
| Inchi | InChI=1S/C26H30N2O8/c1-2-13(12-35-26-24(33)23(32)22(31)20(11-30)36-26)16-9-19-21-15(14-5-3-4-6-18(14)27-21)7-8-28(19)25(34)17(16)10-29/h2-6,9,20,22-24,26-27,29-33H,7-8,10-12H2,1H3/b13-2-/t20-,22-,23+,24-,26-/m0/s1 |
| Smiles | C/C=C(/CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)\C2=C(C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all