Rinderine
PubChem CID: 442758
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| Compound Synonyms | Rinderine, 6029-84-1, O-Demethylheliotrine, Heliotridine trachelanthate, 9-(+)-Trachelanthylheliotridine, HSDB 3531, 17O052O4FA, [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate, C10378, (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1 -hydroxyethyl)-3-methyl-butanoate, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1alpha,7(2R*,3S*),7aalpha))-, [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1S,7AR)-2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (2S,3R)-, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1S-(1.ALPHA.,7(2R*,3S*),7A.ALPHA.))-, AC1L9DCZ, DTXSID501020159, UNII-17O052O4FA, ((1S,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl (2S,3R)-2,3-dihydroxy-2-(1-methylethyl)butanoate, ((7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1R)-1-hydroxyethyl)-3-methyl-butanoate, ((7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1R)-1-hydroxyethyl)-3-methylbutanoate, [(1S,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-(1-methylethyl)butanoate, CHEBI:8867, DTXCID401478006, AKOS032946036, 1ST163492, HY-122488, CS-0085740, NS00094180, Q27108163, Butanoic acid, 2,3dihydroxy2(1methylethyl), (2,3,5,7atetrahydro1hydroxy1Hpyrrolizin7yl)methyl ester, (1S(1alpha,7(2R*,3S*),7aalpha)), Rinderine, Rinderine, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S,3R)-, (2S,3R)-2,3-Dihydroxy-2-(1-methylethyl)butanoic acid [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl] |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| 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]CCN[C@@H]5C=CC5))COC=O)[C@@][C@H]O)C))CC)C))O |
| Heavy Atom Count | 21.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H25NO5 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | SFVVQRJOGUKCEG-ZRQNBYAXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | rinderine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Rinderine |
| Exact Mass | 299.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.36 |
| 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/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 |
| Smiles | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)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 Chromolaena Odorata (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075