Taxuspine S
PubChem CID: 44351838
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| Compound Synonyms | Taxuspine S, ((1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-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,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate, CHEMBL339955, 182219-55-2 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-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 | 1.2 |
| Molecular Formula | C37H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQEGHHBOQKLTGK-OCWOEGCQSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.628 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.313 |
| Compound Name | Taxuspine S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.262977823529414 |
| Inchi | InChI=1S/C37H44O14/c1-19-26(51-29(44)14-13-24-11-9-8-10-12-24)16-28(47-20(2)39)36(17-38)30(19)31(48-21(3)40)25-15-27(43)35(7)37(45,34(25,6)18-46-35)33(50-23(5)42)32(36)49-22(4)41/h8-14,25-26,28,30-33,38,45H,1,15-18H2,2-7H3/b14-13+/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)CO)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all