Ancistrocladinine
PubChem CID: 375959
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| Compound Synonyms | Ancistrocladinine, NSC656307, NSC-656307 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccO)ccc6C=[N+]C)CC6)C)))C))))ccC)cccc6cccc6OC))))))))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 |
| Classyfire Subclass | Naphthylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydroisoquinolin-2-ium-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30NO4+ |
| Scaffold Graph Node Bond Level | C1=[NH+]CCc2c1cccc2-c1cccc2ccccc12 |
| Inchi Key | APRMONYQVUUJSI-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ancistrocladinine |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=[N+](C)C, cO, cOC |
| Compound Name | Ancistrocladinine |
| Exact Mass | 420.217 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 420.217 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H29NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15H,12H2,1-7H3/p+1 |
| Smiles | CC1CC2=C(C(=CC(=C2C(=[N+]1C)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:9770972795006