Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12beta(E,E)]-
PubChem CID: 24832075
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| Compound Synonyms | mezerein, 34807-41-5, [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] (2E,4E)-5-phenylpenta-2,4-dienoate, DTXSID3025673, HY-N7466, AKOS040758065, Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12.beta.(E,E)]-, CS-0129796 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] (2E,4E)-5-phenylpenta-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C38H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLEDLHFNQDHEOJ-UDTOXTEMSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.274 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.109 |
| Compound Name | Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12beta(E,E)]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.9565144000000005 |
| Inchi | InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/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)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Mezereum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients