Hyoscyamide
PubChem CID: 5323554
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| Compound Synonyms | Hyoscyamide, (2Z,3Z)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide, 2,3-Bis-(4-hydroxy-3-methoxy-benzylidene)-N,N'-bis-[2-(4-hydroxy-phenyl)-ethyl]-succinamide, (2Z,3Z)-2,3-bis(4-hydroxy-3-methoxybenzylidene)-N,N'-bis[2-(4-hydroxyphenyl)ethyl]succinamide, butanediamide, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methylene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-, (2Z,3Z)-, (2Z,3Z)-2,3-bis((4-hydroxy-3-methoxyphenyl)methylidene)-N,N'-bis(2-(4-hydroxyphenyl)ethyl)butanediamide, (2Z,3Z)-2,3-bis(4-hydroxy-3-methoxybenzylidene)-N,N'-bis(2-(4-hydroxyphenyl)ethyl)succinamide, 2,3-Bis-(4-hydroxy-3-methoxy-benzylidene)-N,N'-bis-(2-(4-hydroxy-phenyl)-ethyl)-succinamide, butanediamide, 2,3-bis((4-hydroxy-3-methoxyphenyl)methylene)-N,N'-bis(2-(4-hydroxyphenyl)ethyl)-, (2Z,3Z)-, CHEMBL448491, 404892-30-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(C)CCCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | COcccccc6O))))/C=C/C=C/cccccc6)OC)))O))))))/C=O)NCCcccccc6))O))))))))))C=O)NCCcccccc6))O |
| Heavy Atom Count | 46.0 |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(O)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,3Z)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O8 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGAVHWSCPSBSMG-NAZWXXJZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.245 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.026 |
| Synonyms | hyoscyamide |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C(C(=O)NC)/C(=C/c)C(=O)NC, cO, cOC |
| Compound Name | Hyoscyamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.247 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.10306495652174 |
| Inchi | InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19-,30-20- |
| Smiles | COC1=C(C=CC(=C1)/C=C(\C(=O)NCCC2=CC=C(C=C2)O)/C(=C/C3=CC(=C(C=C3)O)OC)/C(=O)NCCC4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all