Tasumatrol U
PubChem CID: 44560342
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| Compound Synonyms | Tasumatrol U, CHEMBL460242, 1013025-31-4 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGIGMYJQHAPONF-AJNPJCFSSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -3.436 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.705 |
| Compound Name | Tasumatrol U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.916005333333335 |
| Inchi | InChI=1S/C27H34O9/c1-14-10-11-25-18(14)27(34,22(32)36-23(25,2)3)24(4)16(29)12-17(26(33,13-28)19(24)20(25)30)35-21(31)15-8-6-5-7-9-15/h5-9,16-17,19-20,28-30,33-34H,10-13H2,1-4H3/t16-,17-,19?,20-,24+,25-,26-,27+/m0/s1 |
| Smiles | CC1=C2[C@@]3(CC1)[C@H](C4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]([C@]4(CO)O)OC(=O)C5=CC=CC=C5)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients