CID 9977936
PubChem CID: 9977936
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| Compound Synonyms | Akuammiline, 1897-26-3, Methyl (1S,10S,12R,13E)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate, FS-9433, DA-50298 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CC2C3CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCOC=O)C))))[C@@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CC2C3NC1CCCCC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,10S,12R,13E)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 |
| Inchi Key | QBHALCZZZWCCLV-CLNIADLISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | akuammiline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cN=C(C)C |
| Compound Name | CID 9977936 |
| Exact Mass | 394.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19+,22-,23?/m1/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(COC(=O)C)C(=O)OC |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075