Goniopedaline
PubChem CID: 183523
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| Compound Synonyms | Goniopedaline, Aristolactam FII, 112501-43-6, Goniopetaline, aristolactam F II, CHEMBL226655, DTXSID50150084, Dibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1,3-dimethoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3CCCC1C23 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccO)cOC))ccc6cccccc6cc%10NC%13=O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aristolactams |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3CCCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 14-hydroxy-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO4 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3cccc1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQUSUGQKCAHMQJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -6.032 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.728 |
| Synonyms | goniopedaline, goniopedaline(10-amino-3-hydroxy-2,4-dimethoxyphenanthrene-1-carboxylic acid lactam) |
| Esol Class | Soluble |
| Functional Groups | cNC(c)=O, cO, cOC |
| Compound Name | Goniopedaline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.29 |
| 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 |
| Esol | -4.28403189090909 |
| Inchi | InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)16(22-2)14(15)19/h3-7,19H,1-2H3,(H,18,20) |
| Smiles | COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)O |
| Nring | 4.0 |
| 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 Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Sesquipedalis (Plant) Rel Props:Reference:ISBN:9788172362300 - 9. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all