Thalfine
PubChem CID: 3084484
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| Compound Synonyms | Thalfine, Thalphine, 27764-05-2, DTXSID10182104, 4H-2,3,7-(1,3)Butadien(1)yl(4)ylidene-15,18-etheno-9,13-metheno-19H-(1,3)dioxolo(4,5-x)pyrido(2,3,4-tu)-1,14,6-benzodioxaazacyclodocosine, 5,6,7,8-tetrahydro-12,23,32,33-tetramethoxy-6-methyl-, (S)-, (25S)-8,17,18,30-tetramethoxy-24-methyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo(31.2.2.13,7.127,31.09,13.016,21.020,25.014,39)nonatriaconta-1(35),3,5,7(39),8,13,16(21),17,19,27(38),28,30,33,36-tetradecaene, (25S)-8,17,18,30-tetramethoxy-24-methyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8,13,16(21),17,19,27(38),28,30,33,36-tetradecaene, DTXCID80104595 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccc[C@@H]Ccccccc6)OccccCcccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9ccn%13))))OC))))))))))))cc6))))))))OC |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (25S)-8,17,18,30-tetramethoxy-24-methyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8,13,16(21),17,19,27(38),28,30,33,36-tetradecaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H36N2O8 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)Cc1nccc3cc4c(c(c13)Oc1cccc3c1CCNC3C2)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSOKLEWJPLGVBW-NDEPHWFRSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.2894736842105263 |
| Logs | -7.352 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.021 |
| Synonyms | thalfine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC, cOc, cnc |
| Compound Name | Thalfine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.282181066666668 |
| Inchi | InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(44-5)34(24)48-36-32-25(33(43-4)37-38(36)46-20-45-37)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729