(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenoxy]oxane-3,4,5-triol
PubChem CID: 101306747
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCC4CCCC4C3)CC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))C=CC)CCNC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC(C3CCC4CCCN4C3)CC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenoxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H29NO6 |
| Scaffold Graph Node Bond Level | C1=C(c2ccc(OC3CCCCO3)cc2)CN2CCCC2C1 |
| Inchi Key | QUYDWYUNUYQKBM-XAXWTWDHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ipalbine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cC(C)=C(C)C, cO[C@@H](C)OC |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenoxy]oxane-3,4,5-triol |
| Exact Mass | 391.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 391.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H29NO6/c1-12-9-14-3-2-8-22(14)10-16(12)13-4-6-15(7-5-13)27-21-20(26)19(25)18(24)17(11-23)28-21/h4-7,14,17-21,23-26H,2-3,8-11H2,1H3/t14?,17-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC1=C(CN2CCCC2C1)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Alba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172362300; ISBN:9788185042053