Oliverine
PubChem CID: 24198103
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| Compound Synonyms | OLIVERINE, 53648-99-0, 13,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene, hydrochloride, NSC287450, Oliverine chlorhydrate, CHEMBL1980411, DTXSID20639078, NSC-287450, 8,10-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline--hydrogen chloride (1/1) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COCcccOC))ccc6-ccC%10NC)CCc6ccc%10OCO5.Cl |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Inchi Key | XCRFUDLMWTVMSG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | oliverine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC, Cl, c1cOCO1, cOC |
| Compound Name | Oliverine |
| Exact Mass | 375.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.124 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 375.8 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO4.ClH/c1-21-7-6-11-8-15-20(25-10-24-15)17-13-5-4-12(22-2)9-14(13)19(23-3)18(21)16(11)17, /h4-5,8-9,18-19H,6-7,10H2,1-3H3, 1H |
| Smiles | CN1CCC2=CC3=C(C4=C2C1C(C5=C4C=CC(=C5)OC)OC)OCO3.Cl |
| 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 Gentiana Olivieri (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084