Isoipomine
PubChem CID: 6442879
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoipomine, 110044-49-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1 |
| Deep Smiles | O=COC[C@H]O[C@@H]Occcccc6))C=CC)C[C@H]NC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=Ccccccc6))O |
| Heavy Atom Count | 39.0 |
| 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 | 891.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[4-[(8aS)-7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H35NO8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1 |
| Inchi Key | FBTXNMRYXWHMAF-SWEQXGGSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isoipomine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, c/C=CC(=O)OC, cC(C)=C(C)C, cO, cO[C@@H](C)OC |
| Compound Name | Isoipomine |
| Exact Mass | 537.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 537.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 537.6 |
| 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/C30H35NO8/c1-18-15-21-3-2-14-31(21)16-24(18)20-7-11-23(12-8-20)38-30-29(36)28(35)27(34)25(39-30)17-37-26(33)13-6-19-4-9-22(32)10-5-19/h4-13,21,25,27-30,32,34-36H,2-3,14-17H2,1H3/b13-6-/t21-,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC1=C(CN2CCC[C@H]2C1)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Alba (Plant) Rel Props:Reference:ISBN:9788172361150