(8Br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol
PubChem CID: 373659
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| Compound Synonyms | 138935-58-7, Tyloindicine G, (8br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol, NSC650394, SCHEMBL8977404, CHEMBL1984171, DTXSID70327372, NSC-650394, NCI60_017550, Dibenzo[f,2-b]isoquinolin-13a(11H)-ol, 8b,9,12,13-tetrahydro-2,3,6,7-tetramethoxy-, (8bS,13aS)- |
|---|---|
| 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 | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Deep Smiles | COccc[C@H]CNCCC[C@]5C=C9cc-c%13cc%17OC)))))cccc6)OC)))OC))))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8bR,13aR)-2,3,6,7-tetramethoxy-9,11,12,13-tetrahydro-8bH-phenanthro[9,10-f]indolizin-13a-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H27NO5 |
| Scaffold Graph Node Bond Level | C1=C2c3ccccc3-c3ccccc3C2CN2CCCC12 |
| Inchi Key | KKOZIXJFGMEJCY-NTKDMRAZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | tyloindicine g |
| Esol Class | Moderately soluble |
| Functional Groups | cC1=C[C@@](C)(O)N(C)CC1, cOC |
| Compound Name | (8Br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H27NO5/c1-27-20-8-14-15-9-21(28-2)23(30-4)11-17(15)19-13-25-7-5-6-24(25,26)12-18(19)16(14)10-22(20)29-3/h8-12,19,26H,5-7,13H2,1-4H3/t19-,24-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]3CN4CCC[C@]4(C=C3C5=CC(=C(C=C25)OC)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145