Triacetylindicine
PubChem CID: 121513836
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Triacetylindicine, Indicine triacetate, P013Z0S0YI, 39870-08-1, UNII-P013Z0S0YI, Q27896309, BUTANOIC ACID, 2-(ACETYLOXY)-2-(1-(ACETYLOXY)ETHYL)-3-METHYL-, (1-(ACETYLOXY)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1R-(1.ALPHA.,7(2R*(S*)),7A.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H]OC=O)C)))C))CC)C))OC=O)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-acetyloxy-2-[(1S)-1-acetyloxyethyl]-3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H31NO8 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | KUYONALXCVNWJX-PTMNIEHFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | triacetyl indicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, COC(C)=O |
| Compound Name | Triacetylindicine |
| Exact Mass | 425.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 425.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3/t13-,18+,19+,21+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075