Taxuspine B
PubChem CID: 5321744
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| Compound Synonyms | Taxuspine B, 157414-05-6, [(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate, ((1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo(9.3.1.14,8)hexadeca-3,11-dienyl) (E)-3-phenylprop-2-enoate, CHEMBL339942, HY-N7289, AKOS040762413, DA-58316, CS-0113190 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWMXWLFXARITCC-CRMVJMMESA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -5.498 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.16 |
| Compound Name | Taxuspine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.249974866666668 |
| Inchi | InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,32+,35-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (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