13-O-Deacetyltaxumairol Z
PubChem CID: 10864961
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| Compound Synonyms | 13-O-Deacetyltaxumairol Z, 220935-39-7, [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate, ((1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-2-yl) benzoate, HY-N1043, AKOS032961607, DA-49096, CS-0016307 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C31H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZPGQOGNFFVNFT-LPRGFTSCSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -3.598 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.532 |
| Compound Name | 13-O-Deacetyltaxumairol Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4617796139534907 |
| Inchi | InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/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)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (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 Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients