Methoxyipomine
PubChem CID: 6442876
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| Compound Synonyms | Methoxyipomine, 110011-73-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1 |
| Deep Smiles | COccc/C=C/C=O)OCCOCOcccccc6))C=CC)CCNC6)CCC5)))))))))))))CCC6O))O))O))))))))))ccc6O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H37NO9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1 |
| Inchi Key | CBZLQXLOZOWNCD-WUXMJOGZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | methoxyipomine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, c/C=C/C(=O)OC, cC(C)=C(C)C, cO, cOC, cOC(C)OC |
| Compound Name | Methoxyipomine |
| Exact Mass | 567.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 567.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 567.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H37NO9/c1-18-14-21-4-3-13-32(21)16-23(18)20-7-9-22(10-8-20)40-31-30(37)29(36)28(35)26(41-31)17-39-27(34)12-6-19-5-11-24(33)25(15-19)38-2/h5-12,15,21,26,28-31,33,35-37H,3-4,13-14,16-17H2,1-2H3/b12-6+ |
| Smiles | CC1=C(CN2CCCC2C1)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Alba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042138