Plenolin
PubChem CID: 442294
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Plenolin, 11alpha,13-dihydrohelenalin, Dihydrohelenalin, 11,13-Dihyrdrohelenalin, 34257-95-9, T7Z3NV8U7T, CHEBI:8268, CHEMBL188283, (1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione, (3S,3AS,4S,4AR,7AR,8R,9AR)-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYLAZULENO(6,5-B)FURAN-2,5-DIONE, AZULENO(6,5-B)FURAN-2,5-DIONE, 3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYL-, (3S,3AS,4S,4AR,7AR,8R,9AR)-, AC1L9CK5, DTXSID70874699, Dihydrohelenalin (Plenolin), AMBROS-2-EN-12-OIC ACID, 6-alpha,8-beta-DIHYDROXY-4-OXO-, 12,8-LACTONE, (11S)-, DTXCID201012824, C09531, Q27108022, 4-Hydroxy-3,4a,8-trimethyl-3,3a,4,4a,7a,8,9,9a- octahydroazuleno[6,5-b]furan-2,5-dione, AMBROS-2-EN-12-OIC ACID, 6alpha,8beta-DIHYDROXY-4-OXO-, 12,8-LACTONE, (11S)-, AMBROS-2-EN-12-OIC ACID, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXO-, 12,8-LACTONE, (11S)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | Q04206, n.a. |
| Iupac Name | (1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICKWITMQEROMDG-ZIXXKTFOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.614 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.42 |
| Compound Name | Plenolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8126901999999998 |
| Inchi | InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Pleniradiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all