(4bR,5S,11bS)-1,2-dimethoxy-12-methyl-13-methylidene-4b,5,6,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
PubChem CID: 101670978
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC4CCCC4CC3CCC2C2CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6C=C)NC)[C@H][C@@H]6[C@@H]O)Ccc6ccOCOc5c9 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | CC1NC2C3CC4OCOC4CC3CCC2C2CCCCC12 |
| Classyfire Subclass | Hexahydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-13-methylidene-4b,5,6,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H23NO5 |
| Scaffold Graph Node Bond Level | C=C1NC2c3cc4c(cc3CCC2c2ccccc21)OCO4 |
| Inchi Key | WLOSIJXUIVRNQV-ONGXBYRLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | alpha-homochelidonine |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c1cOCO1, cC(=C)N(C)C, cOC |
| Compound Name | (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-13-methylidene-4b,5,6,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol |
| Exact Mass | 381.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 381.4 |
| 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/C22H23NO5/c1-11-19-13(5-6-16(25-3)22(19)26-4)20-15(24)7-12-8-17-18(28-10-27-17)9-14(12)21(20)23(11)2/h5-6,8-9,15,20-21,24H,1,7,10H2,2-4H3/t15-,20-,21+/m0/s1 |
| Smiles | CN1[C@H]2[C@H]([C@H](CC3=CC4=C(C=C23)OCO4)O)C5=C(C1=C)C(=C(C=C5)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 Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481