Thalicminine
PubChem CID: 167534
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| Compound Synonyms | Thalicminine, 16408-77-8, 8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4,10,11-trimethoxy-, DTXSID60167704, 7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one, 8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 4,10,11-trimethoxy-, 7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),9,11,14,16,18-octaen-13-one, CHEMBL450614, DTXCID3090195 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccc-ccOCOc5ccc9cC=O)c%13cc%17OC))))))ncc6))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H15NO6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOQUMRHFJDDYAU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -6.016 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.929 |
| Synonyms | thalicminine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cOC, cnc |
| Compound Name | Thalicminine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.3 |
| 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 | -4.424632718518518 |
| Inchi | InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC |
| Nring | 5.0 |
| 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 Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all