Pseudoakuammigine
PubChem CID: 90479136
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Akuammine, 10-deoxy-, PSEUDOAKUAMMIGINE, UNII-674R7808HC, 674R7808HC, NSC 381082, DEOXYAKUAMMINE, .OMEGA.-AKUAMMIGINE, NSC-381082, 2447-70-3, 2H,12H-12A,2,7A-(EPOXYETHANYLYLIDENE)INDOLO(2,3-A)QUINOLIZINE-15-CARBOXYLIC ACID, 3-ETHYLIDENE-1,3,4,6,7,12B-HEXAHYDRO-12-METHYL-, METHYL ESTER, (2S,3E,7AS,12AS,12BS,15R)-, methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo(13.3.2.01,9.03,8.09,16.012,19)icosa-3,5,7-triene-16-carboxylate, methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate, Methyl (1S,9S,14Z,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo(13.3.2.0,.0,.0,.0,)icosa-3,5,7-triene-16-carboxylic acid, Methyl (1S,9S,14Z,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.0,.0,.0,.0,]icosa-3,5,7-triene-16-carboxylic acid, OMEGA-AKUAMMIGINE, AKOS040744621 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C5CCCCC5CC35CCC4C1CC25 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@]CO[C@@][C@@]5CCN[C@H]6C[C@H]%11/C=CC))/C6))))))))cccccc6N9C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5NC35OCC4C1CC25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34c5ccccc5NC35OCC4C1CC25 |
| Inchi Key | HAGBWVNSVWLTKY-ZFWLQQAWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pseudo-akuammigine, pseudoakuammigine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)[C@](C)(C)OC |
| Compound Name | Pseudoakuammigine |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4-/t16-,18-,20-,21-,22+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N([C@@]36[C@@H]2C[C@@H]1[C@@]4(CO6)C(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19943357 - 2. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17402086