Thaliadanine
PubChem CID: 181119
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| Compound Synonyms | 31199-54-9, Thaliadanine, O-Demethyladiantifoline, DTXSID20953286, Codamine, 6'-((1,2,3,10-tetramethoxy-6aalpha-aporphin-9-yl)oxy)-, 1-({4,5-Dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl}methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H48N2O9 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSYATSIKOGRUDZ-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.4146341463414634 |
| Logs | -4.002 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.742 |
| Synonyms | thaliadanine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Thaliadanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.336 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 712.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.856746461538464 |
| Inchi | InChI=1S/C41H48N2O9/c1-42-12-10-22-16-32(45-3)30(44)19-26(22)28(42)15-24-18-33(46-4)35(48-6)21-31(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(49-7)41(51-9)40(50-8)38(37)27(23)20-34(36)47-5/h16-21,28-29,44H,10-15H2,1-9H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
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