19-O-acetylhorhammericine
PubChem CID: 138911117
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| Compound Synonyms | 19-O-acetylhorhammericine, 19-O-acetylhoerhammericine(1+), CHEBI:144376, (20R)-20-acetoxy-3-(methoxycarbonyl)-5alpha,6alpha,7alpha,12beta,19alpha-2,3-didehydro-6,7-epoxyaspidospermidin-9-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 |
| Np Classifier Class | Corynanthe type, Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)[C@H]OC=O)C)))C))[C@H]O[C@H]3C[NH+]7CC%10))))))))))cccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-acetyloxyethyl]-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H27N2O5+ |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CC[NH+]2CC4OC4C(C1)C23 |
| Inchi Key | UHJSNZNSAVJLSA-TZQKRGQNSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 19-o-acetyl-horhammericine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, C[C@@H]1O[C@@H]1C, C[NH+](C)C, cNC(C)=C(C)C(=O)OC |
| Compound Name | 19-O-acetylhorhammericine |
| Exact Mass | 411.192 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 411.192 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 411.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/p+1/t12-,17+,19+,21-,22+,23+/m1/s1 |
| Smiles | C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| 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