(1R,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID: 12306781
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| Compound Synonyms | CHEMBL3827877 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccO)ccc6[C@@H]C)N[C@H]C6)C))))))ccC)cccc6cccc6OC))))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 |
| Classyfire Subclass | Naphthylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H29NO4 |
| Scaffold Graph Node Bond Level | c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2 |
| Inchi Key | XUFOYASAFNKRRE-LSDHHAIUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoancistrocladine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, cO, cOC |
| Compound Name | (1R,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Exact Mass | 407.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 407.5 |
| 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/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C(=CC(=C2[C@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)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 Ancistrocladus Heyneanus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145