(8Bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol
PubChem CID: 373660
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| Compound Synonyms | (8bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol, 138964-88-2, (8bS,13aS)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrophenanthro[9,10-f]indolizin-4-ol, Tyloindicine H, NSC650395, CHEMBL1970992, DTXSID30327373, NSC-650395, NCI60_017551, Dibenzo[f,2-b]isoquinolin-4-ol, 8b,9,11,12,13,13a-hexahydro-3,6,7-trimethoxy-, (8bS,13aS)- |
|---|---|
| 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 | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccc-ccC=C[C@H]NC[C@@H]6c%10cc%14OC)))))))CCC5)))))))cccc6O))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8bS,13aS)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrophenanthro[9,10-f]indolizin-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO4 |
| Scaffold Graph Node Bond Level | C1=C2c3ccccc3-c3ccccc3C2CN2CCCC12 |
| Inchi Key | KXSJHSREHJDQJT-UGSOOPFHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tyloindicine h |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(C)=CC, cO, cOC |
| Compound Name | (8Bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol |
| Exact Mass | 379.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 379.4 |
| 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/C23H25NO4/c1-26-19-7-6-14-15-9-13-5-4-8-24(13)12-18(15)16-10-20(27-2)21(28-3)11-17(16)22(14)23(19)25/h6-7,9-11,13,18,25H,4-5,8,12H2,1-3H3/t13-,18-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3=C[C@@H]4CCCN4C[C@@H]3C5=CC(=C(C=C52)OC)OC)O |
| 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