Indicine-N-Oxide
PubChem CID: 280564
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| Compound Synonyms | Indicine N-oxide, 41708-76-3, INDICINE-N-OXIDE, Indicine, N-oxide, NSC 132319, NSC132319, [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, NSC-132319, DTXSID101315334, BRN 5764712, NSC-132,319, Indicin-N-oxid, ((7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoate, Indicine N-oxide (7CI), (+)-Indicine N-oxide, Indicine N-oxide, HPLC Grade, CHEMBL512655, DTXCID301745246, 2,3-Dihydroxy-2-(1-methylethyl) butanoic acid (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester N-oxide, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-oxide, (1R-(1-apha,7(2R*,3S),7-a lpha,beta))-, BDBM50480295, MFCD00866484, AKOS040758123, 1ST14184, DA-74474, FI161708, NCI60_000712, HY-105529, CS-0026202, [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate, 2,3-Dihydroxy-2-(1-methylethyl)butanoic Acid (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl Ester N-Oxide, Butanoic acid, (2R,3S)-dihydroxy-2-(1-methylethyl)-(2,3,5,7a-tetrahydro-(1R)-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-oxide, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-(2,3,5, 7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) methyl ester, N-oxide, (1R-(1alpha,7(2R*,3S*),7a-beta))-, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-(2,3,5, 7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) methyl ester, N-oxide, (1R-(1alpha,7(2R*,3S*),7a-beta))-(9CI), Butanoic Acid, 2,3-Dihydroxy-2-(1-methylethyl)-(2,3,5, 7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) Methyl Ester, N-Oxide,(1R-(1alpha,7(2R*,3S*),7a-beta))-, Butanoic Acid, 2,3-Dihydroxy-2-(1-methylethyl)-(2,3,5, 7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) Methyl Ester, N-Oxide,(1R-(1alpha,7(2R*,3S*),7a-beta))-(9CI), Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aS)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methyl ester, (2R,3S)-, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-, Butanoic acid,3-dihydroxy-2-(1-methylethyl)- (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) methyl ester, N-oxide, (1R-(1.alpha.,7(2R*,3S*),7a.beta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O[C@@H]CC[N+][C@@H]5C=CC5))COC=O)[C@][C@@H]O)C))CC)C))O)))))))[O-] |
| Heavy Atom Count | 22.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H25NO6 |
| Scaffold Graph Node Bond Level | C1=CC2CCC[NH+]2C1 |
| Inchi Key | DNAWGBOKUFFVMB-PZIGJSDBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | indicine n-oxide, indicine-n-oxide |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O, C[N+](C)(C)[O-] |
| Compound Name | Indicine-N-Oxide |
| Exact Mass | 315.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 315.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O |
| 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:ISBN:9788172360481; ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Marifolium (Plant) Rel Props:Reference:ISBN:9788185042138