CID 13491909
PubChem CID: 13491909
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Akuammine, 3512-87-6, 0421AQV5W3, Methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate, UNII-0421AQV5W3, AKUAMMIN, VINCAMAJORIDIN, VINCAMAJORIDINE, AKUAMMINE [MI], (-)-AKUAMMINE, DTXSID401018404, AKOS040746515, 2H,12H-12A,2,7A-(EPOXYETHANYLYLIDENE)INDOLO(2,3-A)QUINOLIZINE-15-CARBOXYLIC ACID, 3-ETHYLIDENE-1,3,4,6,7,12B-HEXAHYDRO-9-HYDROXY-12-METHYL-, METHYL ESTER, (2S,3E,7AS,12AS,12BS,15R)-, 2H,12H-12A,2,7A-(EPOXYETHANYLYLIDENE)INDOLO(2,3-A)QUINOLIZINE-15-CARBOXYLIC ACID, 3-ETHYLIDENE-1,3,4,6,7,12B-HEXAHYDRO-9-HYDROXY-12-METHYL-, METHYL ESTER, (2S-(2.ALPHA.,3E,7A.ALPHA.,12A.ALPHA.,12B.BETA.,15S*))- |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YILKZADAWNUTTB-QLWRWLBVSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.839 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.721 |
| Compound Name | CID 13491909 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1891234285714294 |
| Inchi | InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@@H]1[C@@]4(CO6)C(=O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:cmaup_ingredients