(6r,8Ar)-6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2,3,5,6-tetrahydroindolizin-8a(1h)-ol
PubChem CID: 373658
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| Compound Synonyms | 138964-86-0, (6R,8AR)-6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizin-8a-ol, Tyloindicine F, (6r,8ar)-6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2,3,5,6-tetrahydroindolizin-8a(1h)-ol, NSC650393, SCHEMBL8977419, CHEMBL1976561, DTXSID10327371, NSC-650393, NCI60_017549, 8a(1H)-Indolizinol,4-dimethoxyphenyl)-2,3,5,6-tetrahydro- 7-(4-methoxyphenyl)-, (6R,8aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6))C=C[C@]O)CCCN5C[C@@H]9cccccc6)OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,8aR)-6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-indolizin-8a-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H27NO4 |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)C(c2ccccc2)CN2CCCC12 |
| Inchi Key | WHTUBPJAGYKOQP-NFBKMPQASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | tyloindicine f |
| Esol Class | Moderately soluble |
| Functional Groups | cC1=C[C@@](C)(O)N(C)CC1, cOC |
| Compound Name | (6r,8Ar)-6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2,3,5,6-tetrahydroindolizin-8a(1h)-ol |
| Exact Mass | 381.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 381.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H27NO4/c1-26-18-8-5-16(6-9-18)19-14-23(25)11-4-12-24(23)15-20(19)17-7-10-21(27-2)22(13-17)28-3/h5-10,13-14,20,25H,4,11-12,15H2,1-3H3/t20-,23-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=C[C@@]3(CCCN3C[C@@H]2C4=CC(=C(C=C4)OC)OC)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 Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145