Yenhusomidine
PubChem CID: 11731733
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| Compound Synonyms | yenhusomidine, 56435-44-0, (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one, (-)-Yenhusomidine, (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro(3,4-dihydroisoquinoline-1,7'-8H-cyclopenta(g)(1,3)benzodioxole)-6'-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC12CCCC1CCCCC12 |
| Deep Smiles | COcccccc6OC))))CCN[C@@]6C=O)cc[C@@H]5O))cOCOc5cc9)))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1C2CCC3OCOC3C2CC12NCCC1CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO6 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2CC12NCCc1ccccc12)OCO3 |
| Inchi Key | CSJAPFGQQAVKGU-LEWJYISDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | yenhusomidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Yenhusomidine |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| 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/C21H21NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,20,24H,6-7,10H2,1-3H3/t20-,21+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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