Homomoschatoline
PubChem CID: 145779
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| Compound Synonyms | Homomoschatoline, Liridine, O-Methylmoschatoline, 5140-38-5, O-Methyl-moschatoline, O-Methylisomoschatoline, Moschatoline, O-methyl-, 1,2,3-Trimethoxy-7H-dibenzo[de,g]quinolin-7-one, 7H-Dibenzo(de,g)quinolin-7-one, 1,2,3-trimethoxy-, DTXSID70199394, 7H-Dibenzo[de,g]quinolin-7-one, 1,2,3-trimethoxy-, 14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one, Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2,3-trimethoxy-, 1,2,3-Trimethoxy-7H-dibenzo(de,g)quinolin-7-one, 14,15,16-trimethoxy-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one, CHEMBL227533, DTXCID00121885, NSC785149, AKOS040746901, NSC-785149, AE-508/21134061, AE-508/21135027, 610-658-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cOC))ccc6-cccccc6C=O)c%10ncc%14 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CCCCC2C2CCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H15NO4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2cccc3ccnc1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXGQWNXTPSGPIX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -5.041 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.753 |
| Synonyms | liridine |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cOC, cnc |
| Compound Name | Homomoschatoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.3 |
| 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 | -4.326291733333333 |
| Inchi | InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3 |
| Smiles | COC1=C(C(=C2C3=CC=CC=C3C(=O)C4=NC=CC1=C24)OC)OC |
| 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 Anemone Anhuiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anthemis Cotula (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all