Trigoxyphin A
PubChem CID: 46872584
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | TRIGOXYPHIN A, [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate, CHEBI:67785, 1236874-00-2, ((1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-17-yl) benzoate, CHEMBL1172562, DA-58730, Q27136264 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C34H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVFFINDRMYVYJL-PULFBTHPSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.347 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.497 |
| Compound Name | Trigoxyphin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.394861027906979 |
| Inchi | InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)C)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients