Heliotrine
PubChem CID: 906426
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| Compound Synonyms | HELIOTRINE, 303-33-3, 7S-Heliotrine, (+)-Heliotrine, Heliotron, CCRIS 9196, ZYB88Y4FUZ, 9-Heliotrylheliotridine, AI3-51769, BRN 0292841, HELIOTRINE, (+)-, CHEBI:5643, Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-, DTXSID3075381, [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate, Butanoic acid, 2-hydroxy-2-((1R)-1-methoxyethyl)-3-methyl-, ((1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S)-, ((1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxybutanoate, [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate, Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1 alpha,7(2R*,3S*),7a alpha))-, BUTANOIC ACID, 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYL-, (2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1S-(1.ALPHA.,7(R*(S*)),7A.ALPHA.))-, UNII-ZYB88Y4FUZ, ((7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1R)-1-methoxyethyl)-3-methylbutanoate, ((7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate, CHEMBL2165593, DTXCID6038166, LMFKRLGHEKVMNT-UJDVCPFMSA-N, Heliotrine 100 microg/mL in Water, MFCD00213991, AKOS030495261, 1ST14163, FH161602, HY-126128, CS-0090611, NS00098506, Q27106845, (2S)-2-Hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic Acid [(1S,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl Ester, [1S-[1alpha,7[R*(S*)],7aalpha]]-2-Hydroxy-2-(1-methoxyethyl)-3-methylbutanoic Acid (2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl Ester, BUTANOIC ACID, 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYL-, (2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1S-(1ALPHA,7(R*(S*)),7AALPHA))-, Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1a,7[R*(S*)],7aa]]-, Heliotrine (6CI,8CI), (+)-Heliotrine, 7S-Heliotrine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CO[C@@H][C@]C=O)OCC=CCN[C@H]5[C@@H]O)CC5)))))))))))CC)C))O))C |
| Heavy Atom Count | 22.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O42275, P81908, n.a. |
| Iupac Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO5 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMFKRLGHEKVMNT-UJDVCPFMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -1.804 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.288 |
| Synonyms | heliotrinc, heliotrine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, COC(C)=O |
| Compound Name | Heliotrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 313.39 |
| 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 | -1.8943428000000002 |
| Inchi | InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1 |
| Smiles | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC |
| 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 Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Bacciferum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Crispum (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Ellipticum (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Heliotropium Lasiocarpum (Plant) Rel Props:Reference:ISBN:9788185042053 - 10. Outgoing r'ship
FOUND_INto/from Heliotropium Marifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 11. Outgoing r'ship
FOUND_INto/from Heliotropium Tuberculosum (Plant) Rel Props:Reference:ISBN:9788185042084 - 12. Outgoing r'ship
FOUND_INto/from Indigofera Aspalathoides (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Simarouba Amara (Plant) Rel Props:Source_db:npass_chem_all