CID 11953926
PubChem CID: 11953926
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| Compound Synonyms | Echitamine, C09152, 6871-44-9, CHEBI:4751, Q27106467, Methyl (1S,9R,10S,12S,13E,15S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC34CC1CCC23CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCO))[C@H]C[C@@H][C@@][C@@]6CC[N@+]5C/C/%10=C/C))))C))))cccccc6N9)))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CCCCC14 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9R,10S,12S,13E,15S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H29N2O4+ |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14 |
| Inchi Key | AFJPGVUCVDCFPM-OBYWIAIFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | echitamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, COC(C)=O, cN[C@@](C)(C)[N@@+](C)(C)C |
| Compound Name | CID 11953926 |
| Exact Mass | 385.213 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 385.213 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 385.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1 |
| Smiles | C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)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 Neriifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spectabilis (Plant) Rel Props:Reference:ISBN:9788172361266