13-Hydroxyingenol
PubChem CID: 59053144
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| Compound Synonyms | 13-Hydroxyingenol, SCHEMBL21970237, NS00093859 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSPXKHAAFMQTEE-JNMPHPAFSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.873 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.118 |
| Compound Name | 13-Hydroxyingenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3846156000000007 |
| Inchi | InChI=1S/C20H28O6/c1-9-6-18-10(2)7-19(25)13(17(19,3)4)12(16(18)24)5-11(8-21)15(23)20(18,26)14(9)22/h5-6,10,12-15,21-23,25-26H,7-8H2,1-4H3/t10-,12+,13-,14+,15-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients