(2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate
PubChem CID: 11869576
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| Compound Synonyms | Trachelanthamine, 14140-18-2, (2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate, [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate, (2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aS)-2,3,5,6,7,7a-hexahydro-1H-pyrrolizin-1-yl]methyl ester, DTXSID60931088, HY-N8623, AKOS040762437, DA-68296, CS-0148750, NS00094184, [(1R,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC[C@@]C=O)OC[C@@H]CCN[C@H]5CCC5)))))))))))[C@H]O)C))O))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H27NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWQSLRZZOVFVHJ-OSFYFWSMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.738 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.085 |
| Synonyms | trachelanthamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | (2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 285.38 |
| 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 |
| Esol | -2.082780799999999 |
| Inchi | InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 |
| Smiles | C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O |
| Nring | 2.0 |
| 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 Asystasia Intrusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dillenia Pentagyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 5. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all