Akuammicine
PubChem CID: 10314057
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| Compound Synonyms | Akuammicine, (-)-akuammicine, 639-43-0, UNII-RG055O00BG, RG055O00BG, CHEBI:70499, Methyl (19E)-2,16,19,20-tetradehydrocuran-17-oate, AKUAMMICINE [MI], AKUAMMICINE, (-)-, Curan-17-oic acid, 2,16,19,20-tetradehydro-, methyl ester, (19E)-, DTXSID30903914, methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate, methyl (19E)-2,16-didehydrocur-19-en-17-oate, methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2,4,6,9-tetraene-10-carboxylate, Methyl 12-ethylidene-8,14-diazapentacyclo(9.5.2.0,.0,.0,)octadeca-2,4,6,9-tetraene-10-carboxylic acid, Methyl 12-ethylidene-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-2,4,6,9-tetraene-10-carboxylic acid, DTXCID701331875, NCGC00488530-01, NS00093684, AH-214/21197006, Q15079655 |
|---|---|
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., O42275 |
| Iupac Name | methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGZMFTKKLPHOMT-DUJTVWLASA-N |
| Fcsp3 | 0.45 |
| Logs | -3.943 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.385 |
| Compound Name | Akuammicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3913296 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all