Naucleofficine E
PubChem CID: 24861912
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| Compound Synonyms | Naucleofficine E, CHEMBL1173138, 1023699-72-0 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H17N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUVMSXKEPGXEHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.546 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.815 |
| Compound Name | Naucleofficine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.13168803076923 |
| Inchi | InChI=1S/C20H17N3O3/c1-10(24)15-8-21-9-16-13(15)7-18-19-12(4-5-23(18)20(16)26)14-6-11(25)2-3-17(14)22-19/h2-3,6-10,22,24-25H,4-5H2,1H3 |
| Smiles | CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=C(N4)C=CC(=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all