4,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15beta,20R)-
PubChem CID: 5358779
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| Compound Synonyms | Fukinotoxin, 4,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15.beta.,20R)-, CHEMBL1992587, NSC279000, NSC288753, AKOS040734670 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H27NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZQLULNMKQAIQL-ACAGNQJTSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.842 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.04 |
| Compound Name | 4,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15beta,20R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 381.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.601735000000001 |
| Inchi | InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5- |
| Smiles | CC1CC2(C(O2)C)C(=O)OC3CCN(C/C=C(\C3=O)/COC(=O)C1(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petasites Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all