7-Acetyllycopsamine
PubChem CID: 156006
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| Compound Synonyms | 7-Acetyllycopsamine, 73544-48-6, Acetyllycopsamine, Lycopsamine `1-acetate, 4E96Z64UMM, ACETYLSYMPHYTINE, LYCOPSAMINE 1-ACETATE, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3S)-, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-,[(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methylester, (2S,3S)-, (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate, UNII-4E96Z64UMM, CHEBI:80703, RKDOFSJTBIDAHX-OFSOMGBPSA-N, AKOS040752804, [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, DA-70341, 1ST167135, HY-122916, CS-0090432, NS00066996, Q27149737, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (1-(ACETYLOXY)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1R-(1.ALPHA.,7(2S*,3S*),7A.BETA.))-, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (1-(ACETYLOXY)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1R-(1alpha,7(2S*,3S*),7Abeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| 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]O)C))CC)C))O |
| Heavy Atom Count | 24.0 |
| Description | 7-acetyllycopsamine is soluble (in water) and a very weakly acidic compound (based on its pKa). 7-acetyllycopsamine can be found in borage, which makes 7-acetyllycopsamine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | fooddb_chem_all;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 (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H27NO6 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | RKDOFSJTBIDAHX-OFSOMGBPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 7-acetyl-lycopsamine, acetyllycopsamine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | 7-Acetyllycopsamine |
| Exact Mass | 341.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 341.4 |
| 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/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1 |
| Smiles | C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)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 Borago Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all