Thaliglucinone
PubChem CID: 182266
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| Compound Synonyms | Thaliglucinone, 35988-96-6, DTXSID60189547, 12-(2-(dimethylamino)ethyl)-14-methoxy-3,5,16-trioxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one, 12-[2-(dimethylamino)ethyl]-14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one, DTXCID20112038 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CC5CCCC5C1C4C32 |
| Deep Smiles | COcccCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | 6,6a-secoaporphines |
| Scaffold Graph Node Level | OC1OC2CCCC3CCC4CC5OCOC5C1C4C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-[2-(dimethylamino)ethyl]-14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H19NO5 |
| Scaffold Graph Node Bond Level | O=c1oc2cccc3ccc4cc5c(c1c4c32)OCO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLVXQJKCDNGHDK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.494 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.189 |
| Synonyms | thaliglucinone |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, c=O, cOC, coc |
| Compound Name | Thaliglucinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 365.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 365.4 |
| 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 | -5.0959551185185195 |
| Inchi | InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3 |
| Smiles | CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Polygamum (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all