Thaliadine
PubChem CID: 5321903
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| Compound Synonyms | Thaliadine, 3-Demethoxyhernandaline, 67510-96-7, DTXSID60217854, Benzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-, 2-(((6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)-4,5-dimethoxybenzaldehyde, 2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde, DTXCID10140345 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C=O))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H33NO8 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTIIMTXWHVNAII-FQEVSTJZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3666666666666666 |
| Logs | -5.023 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.165 |
| Synonyms | (s)-thaliadine, thaliadine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC=O, cOC, cOc |
| Compound Name | Thaliadine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.221 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 535.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.623515061538463 |
| Inchi | InChI=1S/C30H33NO8/c1-31-9-8-18-26-20(31)10-16-11-25(39-21-14-24(35-4)22(33-2)12-17(21)15-32)23(34-3)13-19(16)27(26)29(37-6)30(38-7)28(18)36-5/h11-15,20H,8-10H2,1-7H3/t20-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C=O)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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