Petasitenine
PubChem CID: 5281741
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| Compound Synonyms | PETASITENINE, Petasitenine (neutral), 60102-37-6, Fukinotoxin, Fukinotoxin (neutral), CCRIS 5781, 737TK4X375, PETASITENINE [IARC], NSC 279000, NSC 288753, NSC-279000, NSC-288753, (1R,3'R,4R,6R,7R,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, PETASITENINE (IARC), 4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15.beta.,20R)-, 4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15beta,20R)-, Spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-, SPIRO(2,9-DIOXA-14-AZABICYCLO(9.5.1)HEPTADEC-11-ENE-4,2'-OXIRANE)-3,8,17-TRIONE, 7-HYDROXY-3',6,7,14-TETRAMETHYL-, (1R,2'R,3'R,6R,7R)-, DTXSID6021115, UNII-737TK4X375, Fukinotoxin (van), (1R,3'R,4R,6R,7R,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, Petasitenine (Fukinotoxin), CHEBI:8031, DTXCID601115, 1ST159060, HY-142063, CS-0373490, Q27107643 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Description | Alkaloid from Petasites japonicus (sweet coltsfoot). Petasitenine is found in giant butterbur and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3'R,4R,6R,7R,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 |
| Class | Azaspirodecane derivatives |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C19H27NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZQLULNMKQAIQL-PFDMWMSASA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.395 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.416 |
| Synonyms | Fukinotoxin, Fukinotoxin (neutral), Petasitenine (neutral) |
| Compound Name | Petasitenine |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.6017350000000006 |
| 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-/t11-,12-,14-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Azaspirodecane derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all