Dehydroanonaine
PubChem CID: 85821358
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| Compound Synonyms | Dehydroanonaine, SCHEMBL17904709, CHEBI:186609, DTXSID001189413, NSC785156, NSC-785156, 41679-82-7, 6,7-Dihydro-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | CNcccccccc6cc%10cC%14)ccc6OCO5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 |
| Inchi Key | VNNKFCMTGJUPOQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dehydroanonaine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cNC |
| Compound Name | Dehydroanonaine |
| Kingdom | Organic compounds |
| Exact Mass | 263.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H13NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,7-8,18H,5-6,9H2 |
| Smiles | C1CNC2=CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729