Taxagifine
PubChem CID: 44316472
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| Compound Synonyms | Taxagifine, 81489-69-2, Taxagifin, H6F6Z86DFD, [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate, 2-Propenoic acid, 3-phenyl-, (1S,3aR,4R,5R,5aR,7S,9S,9aS,10R,11S,11aR)-5,9,10,11-tetrakis(acetyloxy)tetradecahydro-11a-hydroxy-1,3a,9a-trimethyl-6-methylene-13-oxo-1,4-ethanobenzo(5,6)cycloocta(1,2-C)furan-7-yl ester, (2E)-, ((1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo(10.5.0.02,15.05,10)heptadecan-8-yl) (E)-3-phenylprop-2-enoate, (1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo(10.5.0.0(2,15).0(5,10))heptadecan-8-yl (2E)-3-phenylprop-2-enoate, (1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0{2,15}.0{5,10}]heptadecan-8-yl (2E)-3-phenylprop-2-enoate, UNII-H6F6Z86DFD, CHEMBL405007, DTXSID801336359, AKOS032949098, NS00093877, Q15427896, 1,4-Ethanobenzo(5,6)cycloocta(1,2-C)furan, 2-propenoic acid deriv., 2-PROPENOIC ACID, 3-PHENYL-, 5,9,10,11-TETRAKIS(ACETYLOXY)TETRADECAHYDRO-11A-HYDROXY-1,3A,9A-TRIMETHYL-6-METHYLENE-13-OXO-1,4-ETHANOBENZO(5,6)CYCLOOCTA(1,2-C)FURAN-7-YL ESTER, (1S-(1.ALPHA.,3A.BETA.,4.ALPHA.,5.ALPHA.,5A.BETA.,7.ALPHA.(E),9.BETA.,9A.BETA.,10.ALPHA.,11.BETA.,11A.BETA.))- |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C37H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQCUWQFKTUBVLA-PGBLWRDZSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.992 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.937 |
| Compound Name | Taxagifine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 696.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.000125200000002 |
| Inchi | InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients