(R)-Roemerine
PubChem CID: 235224
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| Compound Synonyms | Aporheine, Remerine, (R)-Roemerine, GNF-PF-4466, Remerin, CHEMBL36654, (-)-roemerine, 15548-23-9, Roemerin, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, l-Roemerine, (-)-Aporheine, Remerine (alkaloid), 6,7,7a,8-Tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, SR-01000810842, 1-Remerine, (-)-Remerine, ST082313, Oprea1_656488, Oprea1_838512, MLS001208416, SCHEMBL673805, cid_235224, ACon1_001394, DTXSID10866578, CHEBI:173982, HMS1692H22, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS,12aS)-, CAA03053, HY-N2886, NSC36335, BDBM50284797, NSC-36335, STL560632, AKOS024285186, 1,2-(Methylenedioxy)-6a-beta-Aporphine, NCGC00180552-01, SMR000517937, CS-0023468, SR-01000810842-2, SR-01000810842-3, SR-01000810842-4, 7-Methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, 7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6.0^{8,20.0^{14,19]icosa-1(20),2(6),7,14,16,18-hexaene, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0?,?.0?,??.0??,??]icosa-1(20),2(6),7,14,16,18-hexaene, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaene, 7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline, 7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline |
|---|---|
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q14761, Q03164, P51151, Q9XUB2, O97447, P10253, P51450, G5EF15, P06746, O75164, O15118, Q9UIF8, Q96QE3, C4YTQ8, O14727, O95149, P9WHJ3, P39748, Q9UNA4, Q63470, P9WMR3, P84022, O75496, O94925, Q13526, P61169, P18901, O94782, Q03431, P55210, Q9NR56, P55212, P55211, Q96T88 |
| Iupac Name | 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Target Id | NPT4163, NPT537, NPT60, NPT59, NPT4674, NPT1226, NPT867 |
| Xlogp | 3.3 |
| Molecular Formula | C18H17NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCTYWRARKVGOBK-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.789 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.935 |
| Compound Name | (R)-Roemerine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 279.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.073758942857143 |
| Inchi | InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all