(S)-Cheilanthifoline
PubChem CID: 440582
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| Compound Synonyms | (S)-Cheilanthifoline, 483-44-3, (13S)-17-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol, CHEBI:16233, (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol, (6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol, (6aS)-6, 6a, 11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4, 5-g]quinolizim-9-ol, (13S)-17-methoxy-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol, (6aS)-6, 6a, 11,14-tetrahydro-8-methoxy-12H-benzo(a)-1,3-benzodioxolo(4, 5-g)quinolizim-9-ol, (6AS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizim-9-ol, (6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-(1,3)dioxolo(4,5-h)isoquino(2,1-b)isoquinolin-8-ol, C05174, SCHEMBL18890976, DTXSID70964044, NS00093943, E87180, Q15410880, 9-Methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-8-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10O))))CccC6)cOCOc5cc9 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S)-17-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21 |
| Inchi Key | FVXCQULKSPVRPK-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-) cheilanthifoline, cheilanthifoline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | (S)-Cheilanthifoline |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| 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/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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