[3-[(8aS)-7-(3-hydroxy-4-methoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-6-yl]phenyl] acetate
PubChem CID: 101831586
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 |
| Deep Smiles | COcccccc6O)))C=CCN[C@@]C6)C)CCC5))))))cccccc6)OC=O)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [3-[(8aS)-7-(3-hydroxy-4-methoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-6-yl]phenyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H27NO4 |
| Scaffold Graph Node Bond Level | c1ccc(C2=C(c3ccccc3)CN3CCCC3C2)cc1 |
| Inchi Key | NXAUETMHJIPRPU-DEOSSOPVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | tyloindicine b |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(C)=C(c)C, cO, cOC, cOC(C)=O |
| Compound Name | [3-[(8aS)-7-(3-hydroxy-4-methoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-6-yl]phenyl] acetate |
| Exact Mass | 393.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 393.5 |
| 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/C24H27NO4/c1-16(26)29-19-7-4-6-17(12-19)21-15-25-11-5-10-24(25,2)14-20(21)18-8-9-23(28-3)22(27)13-18/h4,6-9,12-13,27H,5,10-11,14-15H2,1-3H3/t24-/m0/s1 |
| Smiles | CC(=O)OC1=CC=CC(=C1)C2=C(C[C@@]3(CCCN3C2)C)C4=CC(=C(C=C4)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788185042145