Trillenogenin
PubChem CID: 52931447
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trillenogenin, (25S)-15-oxo-18-nor-spirost-5,13-dien-1beta,3beta,21,23S,24R-pentol, (23S,24R,25S)-1beta,3beta,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-one, CHEBI:193434, LMST01080047, (1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIKUIZPELKRTDU-RUFILWAYSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.404 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.443 |
| Compound Name | Trillenogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3948092000000014 |
| Inchi | InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21?,23+,24?,25-,26-/m0/s1 |
| Smiles | C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)CO)C(C1O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients