(12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol
PubChem CID: 13891936
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccC[C@@H]NCCcc6c-c%10cc%14O))))cOCOc5c9 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Inchi Key | NWCGFAYLTGJNLQ-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | litseferine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cO, cOC |
| Compound Name | (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| 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/C18H17NO4/c1-21-14-6-10-4-12-16-9(2-3-19-12)5-15-18(23-8-22-15)17(16)11(10)7-13(14)20/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)O |
| 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 Litsea Glutinosa (Plant) Rel Props:Reference:ISBN:9788172363130