5-[(8As)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol
PubChem CID: 373661
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| Compound Synonyms | 138935-52-1, Tyloindicine I, 5-[(8as)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol, NSC650396, CHEMBL1970704, DTXSID90327374, NSC-650396, NCI60_017552, Phenol,4-dimethoxyphenyl)-1,2,3,8a-tetrahydro- 7-indolizinyl]-2,3-dimethoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6OC))))C=CNCCC[C@H]5C=C9cccO)ccc6)OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(8aS)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H27NO5 |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)C(c2ccccc2)=CN2CCCC12 |
| Inchi Key | ZFICSRNQVIMLDY-KRWDZBQOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tyloindicine i |
| Esol Class | Moderately soluble |
| Functional Groups | cC1=CCN(C)C=C1c, cO, cOC |
| Compound Name | 5-[(8As)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol |
| Exact Mass | 409.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 409.5 |
| 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/C24H27NO5/c1-27-21-8-7-15(11-22(21)28-2)19-14-25-9-5-6-17(25)13-18(19)16-10-20(26)24(30-4)23(12-16)29-3/h7-8,10-14,17,26H,5-6,9H2,1-4H3/t17-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=CN3CCC[C@H]3C=C2C4=CC(=C(C(=C4)OC)OC)O)OC |
| 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 Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145