Taxinine J
PubChem CID: 14192853
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| Compound Synonyms | Taxinine J, CHEMBL432597, HY-N7475, AKOS040762408, CS-0129834 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C39H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNTSYHPESCVWKP-LKXFKGTJSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -5.087 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.889 |
| Compound Name | Taxinine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 708.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.094025023529413 |
| Inchi | InChI=1S/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28-,29-,30-,31-,34-,35+,36+,37-,39+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients