Thalflavidine
PubChem CID: 181848
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| Compound Synonyms | Thalflavidine, 2-Methoxythaliglucinone, 66834-83-1, DTXSID50216957, 10H-(1,3)Dioxolo(6,7)phenanthro(4,5-bcd)pyran-10-one, 3-(2-(dimethylamino)ethyl)-1,2-dimethoxy-, 12-(2-(dimethylamino)ethyl)-13,14-dimethoxy-3,5,16-trioxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,9,11,13,15(19)-heptaen-17-one, 12-[2-(dimethylamino)ethyl]-13,14-dimethoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11,13,15(19)-heptaen-17-one, DTXCID80139448 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CC5CCCC5C1C4C32 |
| Deep Smiles | COccOC))cCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | 6,6a-secoaporphines |
| Scaffold Graph Node Level | OC1OC2CCCC3CCC4CC5OCOC5C1C4C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-[2-(dimethylamino)ethyl]-13,14-dimethoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11,13,15(19)-heptaen-17-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H21NO6 |
| Scaffold Graph Node Bond Level | O=c1oc2cccc3ccc4cc5c(c1c4c32)OCO5 |
| Inchi Key | KCEUUUCPDCYSTM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | thalfavidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, c=O, cOC, coc |
| Compound Name | Thalflavidine |
| Exact Mass | 395.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 395.4 |
| 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 |
| Inchi | InChI=1S/C22H21NO6/c1-23(2)8-7-13-12-6-5-11-9-14-19(28-10-27-14)17-15(11)16(12)20(29-22(17)24)21(26-4)18(13)25-3/h5-6,9H,7-8,10H2,1-4H3 |
| Smiles | CN(C)CCC1=C2C=CC3=CC4=C(C5=C3C2=C(C(=C1OC)OC)OC5=O)OCO4 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729