(1R,6'S,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-6',8'-diol
PubChem CID: 21589027
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCN[C@@]6[C@@H]O)cc[C@@H]5O))cOCOc5cc9)))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6'S,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-6',8'-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 |
| Inchi Key | GBRMPBIZRSWCMZ-PCCBWWKXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | yenhusomine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cOC |
| Compound Name | (1R,6'S,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-6',8'-diol |
| Exact Mass | 385.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 385.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H23NO6/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/h4-5,8-9,19-20,23-24H,6-7,10H2,1-3H3/t19-,20-,21+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@]13[C@H](C4=C([C@@H]3O)C5=C(C=C4)OCO5)O)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 Corydalis Meifolia (Plant) Rel Props:Reference:ISBN:9788185042138