4-(7-Methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenol
PubChem CID: 161520
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| Compound Synonyms | Ipalbidine, 26294-41-7, 4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenol, SCHEMBL3133193, DTXSID50949157, HY-N11922, DA-64481, CS-0889884, G89084, Phenol, 4-(1,2,3,5,8,8a-hexahydro-7-methyl-6-indolizinyl)-, (+-)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | Occcccc6))C=CC)CCNC6)CCC5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCN3C2)CC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19NO |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)CN2CCCC2C1 |
| Inchi Key | CVQQRWWNQONTMX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ipalbidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(C)=C(C)C, cO |
| Compound Name | 4-(7-Methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenol |
| Exact Mass | 229.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 229.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H19NO/c1-11-9-13-3-2-8-16(13)10-15(11)12-4-6-14(17)7-5-12/h4-7,13,17H,2-3,8-10H2,1H3 |
| Smiles | CC1=C(CN2CCCC2C1)C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Alba (Plant) Rel Props:Reference:ISBN:9788172361150