Tafluposide
PubChem CID: 9877073
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| Compound Synonyms | Tafluposide, 179067-42-6, Tafluposide [INN], UNII-QN043X3ZDW, QN043X3ZDW, tafluposido, F-11782, [(2R,4aR,6R,7R,8S,8aR)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phosphonooxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-2-methyl-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate, DTXSID50170767, F 11782, 4-((5R,5AR,8AR,9S)-9-((4,6-O-((1R)-ETHYLIDENE)-2,3-BIS-O-((PENTAFLUOROPHENOXY)ACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-6-OXO-5,5A,6,8,8A,9-HEXAHYDROFURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-5-YL)-2,6-DIMETHOXYPHENYL DIHYDROGEN PHOSPHATE, 4-((5R,5aR,8aR,9S)-9-((4,6-O-((1R)-Ethylidene)-2,3-bisO-((pentafluorophenoxy)acetyl)-beta-D-glucopyranosyl)oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)-2,6-dimethoxyphenyle dihydrogen phosphate, tafluposidum, SCHEMBL26426, CHEMBL3989413, DTXCID1093258, AKOS040749605, HY-123363, Tafluposide, F-11782, F 11782, F11782, Q27287346, 4-((5R,5AR,8AR,9S)-9-((4,6-O-((1R)-ETHYLIDENE)-2,3-BIS-O-((PENTAFLUOROPHENOXY)ACETYL)-BETA-D-GLUCOPYRANOSYL)OXY)-6-OXO-5,5A,6,8,8A,9-HEXAHYDROFURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-5-YL)-2,6-DIMETHOXYPHENYL DIHYDROGEN PHOSPHATE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C(CC2C3CC4CCCC4CC3C(C3CCCCC3)C3C(C)CCC23)CC2CCCCC2C1CC(C)CCC1CCCCC1 |
| Deep Smiles | COcccccc6OP=O)O)O))))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10OC=O)COccF)cF)ccc6F))F))F))))))))))OC=O)COccF)cF)ccc6F))F))F))))))))))))C |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC(COC1CCCCC1)OC1C(OC2C3CC4OCOC4CC3C(C3CCCCC3)C3C(O)OCC23)OC2COCOC2C1OC(O)COC1CCCCC1 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,4aR,6R,7R,8S,8aR)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phosphonooxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-2-methyl-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H35F10O20P |
| Scaffold Graph Node Bond Level | O=C(COc1ccccc1)OC1C(OC2c3cc4c(cc3C(c3ccccc3)C3C(=O)OCC23)OCO4)OC2COCOC2C1OC(=O)COc1ccccc1 |
| Inchi Key | RTJVUHUGTUDWRK-CSLCKUBZSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | tafluposide |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cF, cOC, cOP(=O)(O)O |
| Compound Name | Tafluposide |
| Exact Mass | 1116.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1116.13 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1116.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H35F10O20P/c1-13-64-9-22-39(70-13)42(72-23(56)10-65-40-33(52)29(48)27(46)30(49)34(40)53)43(73-24(57)11-66-41-35(54)31(50)28(47)32(51)36(41)55)45(71-22)74-37-16-7-19-18(68-12-69-19)6-15(16)25(26-17(37)8-67-44(26)58)14-4-20(62-2)38(21(5-14)63-3)75-76(59,60)61/h4-7,13,17,22,25-26,37,39,42-43,45H,8-12H2,1-3H3,(H2,59,60,61)/t13-,17+,22-,25-,26+,37-,39-,42+,43-,45+/m1/s1 |
| Smiles | C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)OC(=O)COC8=C(C(=C(C(=C8F)F)F)F)F)OC(=O)COC9=C(C(=C(C(=C9F)F)F)F)F |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075