Taxumairol W
PubChem CID: 10918805
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| Compound Synonyms | TAXUMAIROL W, ((1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,8,16-triacetyloxy-5,9-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-11-yl) acetate, [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,8,16-triacetyloxy-5,9-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate, CHEMBL509489, 354991-35-8 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,8,16-triacetyloxy-5,9-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C28H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQDWVOZKMNDPAX-WIVJNIQDSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.918 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.462 |
| Compound Name | Taxumairol W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.217019200000002 |
| Inchi | InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(38-14(3)30)23(34)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients