Ungeremine
PubChem CID: 159646
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| Compound Synonyms | Ungeremine, Lycobetaine, 72510-04-4, 2121-12-2, 9EVC5B2RPS, 5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol, Lycoranium, 1,2,3,3a,6,7,12b,12c-octadehydro-2-hydroxy-, 1,2,3,3a,6,7,12b,12c-Octadehydro-2-hydroxylycoranium, 4,5-Dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium, (1,3)Dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium, 4,5-dihydro-2-hydroxy-, Ungerimine, [1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridinium, 4,5-dihydro-2-hydroxy-, LycobetaineUngeremine?, Ungeremine (Lycobetaine), UNII-9EVC5B2RPS, NCIMech_000324, CHEMBL253553, SCHEMBL20741474, DTXSID50175439, HY-N1971, XCA51004, CCG-35585, 4,5-Dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrolo(3.2.1-de)phenanthridinium, AKOS037515332, NCI60_002978, DB-050243, CS-0018291, NS00094717, Q15633984, 2121-12-2 (Cl: 2121-16-6), 2-hydroxy-4H,5H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-6-ium, 17-hydroxy-5,7-dioxa-12, E?-azapentacyclo[10.6.1.0?,??.0?,?.0??,??]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-12-ylium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | OcccCC[n+]c5cc9)cccOCOc5cc9c%13 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12NO3+ |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFQOXFIPAAMFAU-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.281 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.875 |
| Synonyms | ungeremine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cO, c[n+](c)C |
| Compound Name | Ungeremine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.082 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 266.082 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6515112 |
| Inchi | InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1 |
| Smiles | C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:npass_chem_all