(1S)-1,2,3,4-Tetrahydro-8-methoxy-1alpha,3beta-dimethyl-5-[(aR)-4,5-dimethoxy-2-methyl-1-naphthalenyl]isoquinoline-6-ol
PubChem CID: 4332940
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| Compound Synonyms | Ancistrocladine, 56688-90-5, (1S)-1,2,3,4-Tetrahydro-8-methoxy-1alpha,3beta-dimethyl-5-[(aR)-4,5-dimethoxy-2-methyl-1-naphthalenyl]isoquinoline-6-ol |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Xlogp | 5.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Naphthylisoquinolines |
| Molecular Formula | C25H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUFOYASAFNKRRE-UHFFFAOYSA-N |
| Fcsp3 | 0.36 |
| Logs | -6.368 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.84 |
| Compound Name | (1S)-1,2,3,4-Tetrahydro-8-methoxy-1alpha,3beta-dimethyl-5-[(aR)-4,5-dimethoxy-2-methyl-1-naphthalenyl]isoquinoline-6-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.622028666666667 |
| 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 |
| Smiles | CC1CC2=C(C(=CC(=C2C(N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Naphthylisoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Heyneanus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients